{"id":152020,"date":"2018-08-29T06:01:56","date_gmt":"2018-08-28T22:01:56","guid":{"rendered":"\/\/m.iemloyee.com\/?p=152020"},"modified":"2018-08-28T22:07:02","modified_gmt":"2018-08-28T14:07:02","slug":"energy-environ-sci-%e7%bb%8f%e5%85%b8%e7%bb%bc%e8%bf%b0%ef%bc%9a%e7%ac%ac%e4%b8%80%e6%80%a7%e5%8e%9f%e7%90%86%e8%ae%a1%e7%ae%97%e6%9d%90%e6%96%99%e8%ae%be%e8%ae%a1%e7%94%a8%e4%ba%8e%e9%94%82%e7%a6%bb","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=152020","title":{"rendered":"Energy Environ. Sci.\u7ecf\u5178\u7efc\u8ff0\uff1a\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u6750\u6599\u8bbe\u8ba1\u7528\u4e8e\u9502\u79bb\u5b50\u7535\u6c60\u4e2d\u7684\u50a8\u80fd\u6750\u6599"},"content":{"rendered":"<p><strong>\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n<p>\u5f53\u524d\u80fd\u91cf\u50a8\u5b58\u548c\u8f6c\u6362\u6280\u672f\u7684\u6027\u80fd\u5df2\u4e0d\u80fd\u6ee1\u8db3\u8fd0\u8f93\u3001\u5546\u7528\u548c\u4f4f\u5b85\u4e2d\u6709\u6548\u5229\u7528\u7535\u80fd\u7684\u8981\u6c42\uff0c\u800c\u6750\u6599\u5df2\u7ecf\u5728\u80fd\u6e90\u7684\u751f\u6210\u3001\u8f6c\u6362\u548c\u50a8\u5b58\u4e2d\u626e\u6f14\u7740\u81f3\u5173\u91cd\u8981\u7684\u89d2\u8272\uff0c\u5982\u679c\u6240\u4f7f\u7528\u7684\u6750\u6599\u53ef\u4ee5\u6ee1\u8db3\u8fd9\u4e9b\u66f4\u9ad8\u7684\u6027\u80fd\u8981\u6c42\uff0c\u90a3\u4e48\u5728\u4e0d\u4e45\u7684\u5c06\u6765\u5c31\u53ef\u4ee5\u514b\u670d\u4ee5\u4e0a\u6240\u9762\u4e34\u7684\u5404\u79cd\u6311\u6218\u3002\u9502\u79bb\u5b50\u7535\u6c60\uff08LIB\uff09\u5df2\u7ecf\u88ab\u7528\u4f5c\u4fbf\u643a\u5f0f\u7535\u5b50\u5668\u4ef6\u4e2d\u7684\u5173\u952e\u90e8\u4ef6\uff0c\u4e5f\u5176\u53ef\u4e3a\u53ef\u518d\u751f\u80fd\u6e90\u7684\u73af\u5883\u53cb\u597d\u578b\u8fd0\u8f93\u548c\u50a8\u5b58\u63d0\u4f9b\u4e00\u79cd\u6f5c\u5728\u7684\u89e3\u51b3\u65b9\u6848\u3002<\/p>\n<p> <strong>\u7f8e\u56fd\u4f5b\u7f57\u91cc\u8fbe\u5927\u5b66\u7684Ying Shirley Meng\uff08\u7b2c\u4e00\u4f5c\u8005\uff09\u548c\u897f\u73ed\u7259\u9a6c\u5fb7\u91cc\u5927\u5b66\u7684M. Elena Arroyo-de Dompablo\uff08\u7b2c\u4e8c\u4f5c\u8005\uff09<\/strong>\u5728\u8457\u540d\u80fd\u6e90\u671f\u520a<strong>Energy Environ. Sci.<\/strong>\u53d1\u8868\u9898\u4e3a\u201c<strong>First principles computational materials design for energy storage materials in lithium ion batteries<\/strong>\u201d\u7684\u7efc\u8ff0\u8bba\u6587\u3002\u6587\u4e2d\u6982\u8ff0\u4e86\u65e8\u5728\u8bbe\u8ba1\u66f4\u4f18\u5316\u7684\u7535\u6781\u6750\u6599\u7528\u4e8e\u9502\u79bb\u5b50\u7535\u6c60\u4e2d\u7684\u8ba1\u7b97\u65b9\u6cd5\uff0c\u901a\u8fc7\u4e0e\u5b9e\u9a8c\u76f4\u63a5\u5bf9\u6bd4\uff0c\u8bf4\u660e\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u80fd\u591f\u5e2e\u52a9\u52a0\u901f\u65b0\u578b\u50a8\u80fd\u6750\u6599\u7684\u8bbe\u8ba1\u548c\u5f00\u53d1\u3002<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152194\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/\u56fe\u72471-4.jpg\" alt=\"\" width=\"600\" height=\"355\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/\u56fe\u72471-4.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/\u56fe\u72471-4-300x178.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><br \/>\n <strong>\u5bfc\u89c8\u56fe<\/strong><\/p>\n<p><strong>1 \u7b80\u4ecb<\/strong><\/p>\n<p>\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u65b9\u6cd5\u5728\u5f00\u53d1\u548c\u4f18\u5316\u65b0\u578b\u80fd\u6e90\u50a8\u5b58\u548c\u8f6c\u6362\u6750\u6599\u4e2d\u53d1\u6325\u7740\u91cd\u8981\u7684\u4f5c\u7528\u3002\u9502\u79bb\u5b50\u7535\u6c60\uff08LIB\uff09\u662f\u76ee\u524d\u7814\u7a76\u6700\u6210\u719f\u7684\u4e00\u7c7b\u65b0\u578b\u7535\u6c60\uff0c\u5176\u5728\u5404\u4e2a\u9886\u57df\u5747\u6709\u5e7f\u6cdb\u7684\u5e94\u7528\uff0c\u5982\u6c7d\u8f66\u3001\u53ef\u7a7f\u6234\u8bbe\u5907\u7b49\u3002\u5c3d\u7ba1LIB\u63d0\u4f9b\u4e86\u6bd4\u5176\u4ed6\u7535\u6c60\u6280\u672f\u66f4\u9ad8\u7684\u80fd\u91cf\u5bc6\u5ea6\u548c\u66f4\u957f\u7684\u5faa\u73af\u5bff\u547d\uff0c\u4f46\u4e3a\u4e86\u6ee1\u8db3\u65e5\u76ca\u589e\u957f\u7684\u80fd\u6e90\u548c\u7535\u529b\u9700\u6c42\uff0c\u8feb\u5207\u9700\u8981\u5bf9\u7528\u4e8eLIB\u7684\u65b0\u578b\u6750\u6599\u8fdb\u884c\u9769\u65b0\u3002\u7528\u4e8e\u53ef\u5145\u7535\u7535\u6c60\u4e2d\u7684\u7535\u80fd\u50a8\u5b58\uff08EES\uff09\u6750\u6599\u672c\u8eab\u5c31\u5f88\u590d\u6742\uff0c\u5b83\u4eec\u662f\u4e00\u79cd\u7ed3\u5408\u7535\u5b66\u548c\u5316\u5b66\u8fc7\u7a0b\u7684\u6d3b\u6027\u6750\u6599\uff0c\u4e0e\u6b64\u540c\u65f6\uff0c\u5b83\u4eec\u8fd8\u9700\u8981\u9002\u5e94\u7531\u79bb\u5b50\u79fb\u52a8\u6240\u65bd\u52a0\u7684\u673a\u68b0\u5e94\u53d8\u573a\u3002\u9502\u79bb\u5b50\u5728\u7535\u6c60\u7684\u4e24\u6781\u6765\u56de\u79fb\u52a8\uff0c\u901a\u8fc7\u9633\u6781\u548c\u9634\u6781\u7684\u6c27\u5316\u8fd8\u539f\u53cd\u5e94\u5c06\u5316\u5b66\u80fd\u8f6c\u6362\u6210\u7535\u80fd\u3002<\/p>\n<p> \u4e3a\u4e86\u8bbe\u8ba1\u548c\u5f00\u53d1\u7528\u4e8eLIB\u7684\u65b0\u6750\u6599\uff0c\u5b9e\u9a8c\u79d1\u5b66\u5bb6\u4eec\u5df2\u7ecf\u4e13\u6ce8\u4e8e\u5728\u4e0d\u540c\u6750\u6599\u4f53\u7cfb\u4e4b\u95f4\u6784\u5efa\u5408\u6210\u2014\u7ed3\u6784\u2014\u6027\u80fd\u7684\u5173\u7cfb\u7f51\u3002\u7136\u800c\uff0c\u7531\u4e8e\u4e0d\u540c\u6750\u6599\u4e4b\u95f4\u53ef\u80fd\u5b58\u5728\u591a\u79cd\u5316\u5b66\u53cd\u5e94\uff0c\u56e0\u6b64\u8fd9\u79cd\u65b9\u6cd5\u8017\u65f6\u4e14\u6548\u7387\u8f83\u4f4e\u3002\u5229\u7528\u73b0\u4ee3\u8ba1\u7b97\u65b9\u6cd5\uff0c\u53ef\u4ee5\u4e3a\u7528\u4e8e\u7279\u5b9a\u7528\u9014\u7684\u6700\u4f73\u6750\u6599\u63d0\u4f9b\u6709\u6548\u7684\u65b9\u6848\uff0c\u5e76\u4e3a\u5b9e\u9a8c\u7684\u63d0\u4f9b\u6307\u5bfc\u3002\u7b2c\u4e00\u6027\u539f\u7406\uff08\u4ece\u5934\u7b97\uff09\u6a21\u578b\u662f\u6307\u7528\u91cf\u5b50\u529b\u5b66\u6765\u786e\u5b9a\u6750\u6599\u7684\u7ed3\u6784\u6216\u6027\u80fd\uff0c\u8fd9\u79cd\u65b9\u6cd5\u4ec5\u9700\u8981\u7269\u7406\u5b66\u7684\u57fa\u7840\u5b9a\u5f8b\uff0c\u5982\u91cf\u5b50\u529b\u5b66\u548c\u7edf\u8ba1\u529b\u5b66\u7b49\uff0c\u56e0\u6b64\u5b83\u4eec\u9664\u4e86\u7ec4\u6210\u5143\u7d20\u7684\u6027\u8d28\u5916\u4e0d\u9700\u8981\u4efb\u4f55\u5b9e\u9a8c\u6027\u7684\u6570\u636e\u3002\u5728\u5408\u6210\u6750\u6599\u4e4b\u524d\u5373\u53ef\u51c6\u786e\u5730\u9884\u6d4b\u5f88\u591a\u57fa\u6001\u6027\u8d28\uff0c\u5e76\u4e14\u5982\u679c\u80fd\u591f\u5f88\u597d\u5730\u6574\u5408\u5b9e\u9a8c\u4fe1\u606f\u7528\u4e8e\u8ba1\u7b97\u6a21\u578b\uff0c\u53ef\u4ee5\u6781\u5927\u5730\u63d0\u9ad8\u8ba1\u7b97\u65b9\u6cd5\u7684\u53ef\u9760\u6027\u548c\u51c6\u786e\u6027\u3002\u56e0\u6b64\uff0c\u5c06\u8fd9\u79cd\u65b9\u6cd5\u7528\u4e8eLIB\u7684\u6750\u6599\u8bbe\u8ba1\uff0c\u4e00\u5b9a\u53ef\u4ee5\u52a0\u5feb\u65b0\u578b\u9ad8\u80fd\u91cf\u3001\u9ad8\u529f\u7387\u5bc6\u5ea6\u7535\u6781\u6750\u6599\u7684\u5f00\u53d1\u901f\u7387\u548c\u6548\u7387\u3002<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152022\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/1-53.jpg\" alt=\"\" width=\"600\" height=\"438\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/1-53.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/1-53-300x219.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><br \/>\n <strong>\u56fe1 \u9502\u79bb\u5b50\u7535\u6c60\u7684\u793a\u610f\u56fe<\/strong><\/p>\n<p><strong>2 \u4ece\u5934\u7b97\uff08<em>ab initio<\/em>\uff09\u5efa\u6a21\u7684\u7b80\u8981\u7406\u8bba\u6982\u8ff0<\/strong><\/p>\n<p>2.1 \u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09<br \/>\n \u6240\u6709\u7684\u7b2c\u4e00\u539f\u7406\u3001\u91cf\u5b50\u529b\u5b66\u6216\u8005\u4ece\u5934\u7b97\u7b49\u65b9\u6cd5\u90fd\u9700\u8981\u6c42\u89e3\u591a\u7c92\u5b50\u4f53\u7cfb\u7684\u859b\u5b9a\u8c14\u65b9\u7a0b\u3002\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u662f\u4e00\u79cd\u6d89\u53ca\u91cf\u5b50\u529b\u5b66\u591a\u4f53\u95ee\u9898\u7684\u65b9\u6cd5\uff0c\u5176\u4e2d\u76f8\u4e92\u4f5c\u7528\u7684\u7535\u5b50\u7cfb\u7edf\u88ab\u6620\u5c04\u5230\u4e00\u79cd\u5177\u6709\u76f8\u540c\u603b\u5bc6\u5ea6\u7684\u6709\u6548\u975e\u76f8\u4e92\u4f5c\u7528\u7684\u7cfb\u7edf\u4e2d\u3002Hohenberg\u548cKohn\u8868\u660eM\u7cfb\u7edf\u7684\u57fa\u6001\u80fd\u91cf\u53ea\u662f\u7535\u5b50\u5bc6\u5ea6\u7684\u51fd\u6570\uff0c\u5728DFT\u4e2d\uff0c\u7535\u5b50\u7531\u5355\u4f53\u6ce2\u51fd\u6570\u8868\u793a\u3002<\/p>\n<p>2.2 \u96c6\u56e2\u5c55\u5f00\u5f0f<br \/>\n \u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u662f\u4e00\u79cd\u83b7\u5f97\u51c6\u786e\u57fa\u6001\u80fd\u91cf\u7684\u5f3a\u5927\u5de5\u5177\u3002\u7136\u800c\uff0c\u8ba1\u7b97\u80fd\u529b\u5c06\u5355\u4f4d\u6676\u80de\u7684\u5927\u5c0f\u9650\u5236\u4e3a\u5927\u7ea6102\u4e2a\u539f\u5b50\u3002\u96c6\u56e2\u5c55\u5f00\u5f0f\u662f\u83b7\u53d6\u6709\u5173\u90e8\u5206\u65e0\u5e8f\u6001\u60c5\u51b5\u7684\u65b9\u6cd5\uff0c\u5982\u679c\u4e0e\u8499\u7279\u5361\u6d1b\u6280\u672f\u76f8\u7ed3\u5408\uff0c\u5176\u80fd\u591f\u8bc4\u4f30\u6709\u9650\u6e29\u5ea6\u4e0b\u7684\u7cfb\u7edf\u4fe1\u606f\uff0c\u8fd9\u79cd\u65b9\u6cd5\u5df2\u7ecf\u6210\u529f\u7528\u4e8e\u5408\u91d1\u7cfb\u7edf\u548c\u63d2\u5c42\u5316\u5408\u7269\u3002<\/p>\n<p>2.3 \u8499\u7279\u5361\u6d1b\uff08MC\uff09\u6a21\u62df<br \/>\n \u96c6\u56e2\u5c55\u5f00\u5f0f\u80fd\u591f\u5feb\u901f\u8ba1\u7b97\u4f9d\u8d56\u4e8e\u7ed9\u5b9a\u4e3b\u4f53\u5185\u4efb\u610f\u914d\u7f6e\u7684\u7cfb\u7edf\u80fd\u91cf\uff0c\u8be5\u7279\u5f81\u4f7f\u5176\u4fbf\u4e8e\u5728\u8499\u7279\u5361\u6d1b\u6a21\u62df\u4e2d\u4f7f\u7528\uff0c\u8fd9\u662f\u8bc4\u4f30\u6709\u9650\u6e29\u5ea6\u884c\u4e3a\u7684\u4e00\u79cd\u6709\u6548\u65b9\u6cd5\u3002\u5982\u679c\u4e0d\u80fd\u7b80\u5355\u5730\u4ece\u8499\u7279\u5361\u6d1b\u6a21\u62df\u6240\u8ba1\u7b97\u7684\u80fd\u91cf\u6216\u70ed\u5bb9\u4e2d\u83b7\u5f97\u76f8\u53d8\uff0c\u90a3\u4e48\u5c31\u9700\u8981\u5bf9\u81ea\u7531\u80fd\u8fdb\u884c\u79ef\u5206\u3002\u867d\u7136\u8fd9\u4e9b\u7b2c\u4e00\u6027\u539f\u7406\u65b9\u6cd5\u53ef\u4ee5\u8ba1\u7b97\u9502\u79bb\u5b50\u7535\u6c60\u6750\u6599\u7684\u76f8\u5173\u6027\u80fd\uff0c\u4f46\u53ef\u80fd\u7531\u4e8e\u57fa\u7840\u548c\u8ba1\u7b97\u7684\u9650\u5236\u4ecd\u4f1a\u4ea7\u751f\u4e00\u4e9b\u4e0d\u51c6\u786e\u6027\u3002\u6b64\u5916\uff0c\u4ece\u8499\u7279\u5361\u6d1b\u6a21\u62df\u6240\u83b7\u5f97\u7684\u81ea\u7531\u80fd\u901a\u5e38\u53ea\u5305\u542b\u6784\u578b\u71b5\uff0c\u7cfb\u7edf\u5185\u6240\u5305\u62ec\u7684\u5176\u4ed6\u71b5\u673a\u7406\uff08\u5305\u62ec\u632f\u52a8\u3001\u7535\u5b50\u548c\u78c1\u6027\uff09\u5219\u9700\u8981\u663e\u8457\u7684\u8ba1\u7b97\u6210\u672c\u3002<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152023\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/2-52.jpg\" alt=\"\" width=\"600\" height=\"754\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/2-52.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/2-52-239x300.jpg 239w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><br \/>\n <strong>\u56fe2 \u8ba1\u7b97\u65b9\u6cd5\u7684\u6982\u5ff5\u6d41\u7a0b\u56fe<\/strong><\/p>\n<p><strong>3 \u6027\u80fd\u9884\u6d4b<\/strong><\/p>\n<p>\u8fd9\u90e8\u5206\u91cd\u70b9\u4ecb\u7ecd\u9502\u63d2\u5165\u7535\u6781\u6750\u6599\uff0c\u5373\u5728\u6b63\u6781\u6750\u6599\u4e0a\u53cd\u751f\u7684\u53cd\u5e94\u662f\u5728\u7535\u6c60\u653e\u7535\u671f\u95f4\u5c06\u9502\u79bb\u5b50\u5d4c\u5165\u4e3b\u4f53\u4e2d\uff08\u81ea\u53d1\u8fc7\u7a0b\uff09\uff0c\u800c\u5728\u7535\u6c60\u5145\u7535\u671f\u95f4\u9502\u79bb\u5b50\u8131\u51fa\u4e3b\u4f53\u5316\u5408\u7269\u3002<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152024\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/3-52.jpg\" alt=\"\" width=\"600\" height=\"934\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/3-52.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/3-52-193x300.jpg 193w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><br \/>\n <strong>\u56fe3 \u9502\u79bb\u5b50\u7535\u6c60\u4e2d\u6700\u76f8\u5173\u7684\u6b63\u6781\u6750\u6599\u7684\u6676\u4f53\u7ed3\u6784\u548c\u7535\u538b-\u7ec4\u6210\u66f2\u7ebf\u56fe<\/strong><br \/>\n \uff08a\uff09\u5c42\u72b6LiCoO<sub>2<\/sub>\uff08<em>R3-m<\/em> S.G.\uff09\u2014\u2014\u6c27\uff08\u7ea2\uff09\u5c42\u4ee5ABC\u5e8f\u5217\u5806\u53e0\uff0c\u9502\uff08\u7eff\uff09\u548c\u94b4\uff08\u84dd\uff09\u4f4d\u4e8e\u4ea4\u66ff\u5c42\u7684\u516b\u9762\u4f53\u95f4\u9699\u4f4d\u7f6e<br \/>\n \uff08b\uff09\u5c16\u6676\u77f3\u578bLiMn<sub>2<\/sub>O<sub>4<\/sub>\uff08<em>Fd-3m<\/em> S.G.\uff09\u2014\u2014\u9502\uff08\u7eff\uff09\u4f4d\u4e8e\u6c27\u5806\u53e0\u5f62\u6210\u7684\u56db\u9762\u4f53\u95f4\u9699\u4f4d\u7f6e<br \/>\n \uff08c\uff09\u6a44\u6984\u77f3\u578bLiFePO<sub>4<\/sub>\uff08<em>Pnma<\/em> S.G.\uff09\u2014\u2014\u78f7\uff08\u9ec4\uff09\u548c\u6c27\u5f62\u6210\u56db\u9762\u4f53\u5355\u5143\uff0c\u91c7\u7528\u5171\u89d2\u8fde\u63a5\u4e8eFeO<sub>6<\/sub>\u516b\u9762\u4f53\u5e73\u9762<\/p>\n<p>3.1 \u6676\u4f53\u7ed3\u6784\u4e0e\u76f8\u53d8\uff1a\u5bb9\u91cf\u548c\u5faa\u73af\u7a33\u5b9a\u6027<\/p>\n<p>3.1.1 \u521d\u59cb\u4e3b\u4f53\u5316\u5408\u7269\u7684\u5efa\u6a21<br \/>\n \u8fdb\u884c\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u6240\u9700\u7684\u552f\u4e00\u8f93\u5165\u662f\u6676\u4f53\u7ed3\u6784\u548c\u6750\u6599\u7ec4\u6210\u3002\u7531\u4e8e\u7ec4\u6210\u548c\u7ed3\u6784\u4f5c\u4e3a\u72ec\u7acb\u7684\u53d8\u91cf\u8f93\u5165\uff0c\u56e0\u6b64\u7814\u7a76\u4eba\u5458\u53ef\u4ee5\u5728\u51c6\u5907\u5b9e\u9a8c\u4e4b\u524d\u5229\u7528DFT\u6cd5\u5feb\u901f\u63a2\u7d22\u6f5c\u5728\u7684\u7535\u6781\u6750\u6599\u3002\u8ba1\u7b97\u7684\u76ee\u7684\u662f\u6307\u5bfc\u5b9e\u9a8c\uff0c\u800c\u4e0d\u662f\u66ff\u6362\u5b9e\u9a8c\u3002\u4e3a\u4e86\u8bbe\u8ba1\u65b0\u6750\u6599\uff0c\u901a\u5e38\u7684\u51fa\u53d1\u70b9\u662f\u5206\u6790\u7ed9\u5b9a\u7ed3\u6784\u7c7b\u578b\u7684\u6210\u5206\u6539\u6027\u6240\u5e26\u6765\u7684\u5f71\u54cd\uff0c\u4e0e\u5b9e\u9a8c\u4e0d\u540c\uff0c\u8fd9\u4e9b\u53ef\u4ee5\u901a\u8fc7\u8ba1\u7b97\u5feb\u901f\u5b8c\u6210\u3002<br \/>\n \u53e6\u4e00\u65b9\u9762\uff0c\u53ef\u4ee5\u786e\u5b9a\u7ec4\u6210\u5e76\u8bc4\u4f30\u6676\u4f53\u7ed3\u6784\u5bf9\u7535\u5316\u5b66\u6027\u80fd\u7684\u5f71\u54cd\u3002\u6b64\u5916\uff0c\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u53ef\u4ee5\u63a2\u7d22\u591a\u6676\u578b\u5316\u5408\u7269\u7684\u76f8\u5bf9\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\uff0c\u7279\u522b\u5730\uff0c\u5728DFT\u8ba1\u7b97\u4e2d\u538b\u529b\u662f\u4e00\u4e2a\u5bb9\u6613\u63a7\u5236\u7684\u53c2\u6570\uff0c\u800c\u5728\u5b9e\u9a8c\u4e2d\u5219\u4e0d\u7136\u3002Li<sub>2<\/sub>MSiO<sub>4<\/sub>\uff08M=Fe\u3001Mn\u3001Co\u3001Ni\uff09\u65cf\u975e\u5e38\u9002\u5408\u4f5c\u4e3a\u9502\u7535\u6c60\u7684\u6b63\u6781\u6750\u6599\uff0c\u56e0\u4e3a\u81f3\u5c11\u4ece\u7406\u8bba\u4e0a\u6765\u8bb2\u5728\u8fd9\u79cd\u7ed3\u6784\u4e2d\u80fd\u591f\u53ef\u9006\u6027\u5730\u8131\u51fa\u4e24\u4e2a\u9502\u79bb\u5b50\u3002<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152025\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/4-49.jpg\" alt=\"\" width=\"600\" height=\"392\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/4-49.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/4-49-300x196.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><br \/>\n <strong>\u56fe4 Li<sub>2<\/sub>MnSiO<sub>4<\/sub>\u7684\u5404\u79cd\u53ef\u80fd\u5b58\u5728\u7684\u591a\u6676\u5316\u5408\u7269\u4f53\u79ef\u4e0e\u8ba1\u7b97\u603b\u80fd\u91cf\u7684\u53d8\u5316\u66f2\u7ebf\uff0c<em>Pmn2<sub>1<\/sub><\/em>\uff08\u7ea2\uff09\u3001<em>Pmnb<\/em>\uff08\u84dd\uff09\u548c<em>P2<sub>1<\/sub>\/n<\/em>\uff08\u7eff\uff09<\/strong><br \/>\n DFT\uff08GGA+U\uff0cU<sub>effect<\/sub>=4 eV\uff09\u7b26\u5408Murnagham\u72b6\u6001\u65b9\u7a0b\uff0c\u62ec\u53f7\u4e2d\u7ed9\u51fa\u4e86\u4e24\u7535\u5b50\u8fc7\u7a0b\u7684\u8ba1\u7b97\u5e73\u5747\u7535\u538b<\/p>\n<p>3.1.2 \u5d4c\u8131\u9502\u7684\u7ed3\u6784\uff08Delithiated\/lithiated structures\uff09<\/p>\n<p> \u4ece\u62d3\u6251\u5b66\u89d2\u5ea6\u6765\u8bb2\uff0c\u4e25\u91cd\u7684\u7ed3\u6784\u91cd\u6392\u662f\u4ece\u6750\u6599\u53bb\u9664\u9502\u79bb\u5b50\u7684\u4e3b\u8981\u969c\u788d\uff08\u5373\u4fdd\u7559\u7ed3\u6784\u6846\u67b6\uff09\u3002DFT\u6280\u672f\u53ef\u4ee5\u9884\u6d4b\u5728\u7ed9\u5b9a\u7684\u4e3b\u4f53\u6750\u6599\u4e2d\u8131\u5d4c\u9502\u7684\u5355\u4f4d\u6676\u683c\u53c2\u6570\u53d8\u5316\u548c\u7ed3\u6784\u7684\u6539\u6027\u3002\u901a\u8fc7DFT\u6240\u7814\u7a76\u7684\u4efb\u4f55TM\uff0c\u5c16\u6676\u77f3\u7ed3\u6784\u90fd\u66f4\u7a33\u5b9a\uff0c\u8fd9\u4e5f\u5c31\u8868\u660e\uff0c\u5b58\u5728\u4e00\u79cd\u70ed\u529b\u5b66\u9a71\u52a8\u529b\u5c06\u6750\u6599\u4ece\u5c42\u72b6\u7ed3\u6784\u8f6c\u53d8\u4e3a\u5c16\u6676\u77f3\u578b\u7ed3\u6784\u3002<\/p>\n<p><strong>\u56fe5 \u5bf9\u4e8e\u5404\u79cd\u8fc7\u6e21\u91d1\u5c5e\u9633\u79bb\u5b50\u5728\u5c16\u6676\u77f3\u548c\u5c42\u72b6\u7ed3\u6784\u7c7b\u578b\u4e2d\u7684Li<sub>0.5<\/sub>MO<sub>2<\/sub>\u7684\u8ba1\u7b97\u5f62\u6210\u80fd\uff0c\u5f62\u6210\u80fd\u53d6\u51b3\u4e8e\u5c42\u72b6\u5f62\u5f0f\u7684MO<sub>2<\/sub>\u548cLiMO<sub>2<\/sub><\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152026\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/5-36.jpg\" alt=\"\" width=\"600\" height=\"398\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/5-36.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/5-36-300x199.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: left;\"><strong>\u56fe6 Li<sub>x<\/sub>CoO<sub>2<\/sub>\u7684\u8ba1\u7b97\u5f62\u6210\u80fd\uff0c\u5176\u4e2d\u8003\u8651\u4e86\uff08i\uff09O3\u4e3b\u4f53\u4e2d\u768444\u79cd\u4e0d\u540cLi\u7a7a\u4f4d\u7684\u6392\u5217\u65b9\u5f0f\uff0c\uff08ii\uff09H1-3\u4e2d\u76845\u79cd\u4e0d\u540cLi\u7a7a\u4f4d\u7684\u6392\u5217\u65b9\u5f0f\u548c\uff08iii\uff09O1\u4e3b\u4f53\u4e2dCoO<sub>2<\/sub><\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152027\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/6-20.jpg\" alt=\"\" width=\"600\" height=\"472\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/6-20.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/6-20-300x236.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: left;\"><strong>\u56fe7 LiNi<sub>0.5<\/sub>Mn<sub>0.5<\/sub>O<sub>2<\/sub>\u7684\u7ed3\u6784\u7ec6\u8282<\/strong><\/p>\n<p>&nbsp;<\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152028\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/7-14.jpg\" alt=\"\" width=\"600\" height=\"644\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/7-14.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/7-14-280x300.jpg 280w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/>\n <\/p>\n<p>\uff08a\uff09\u5728Li\u3001Mn\u3001Ni\u4e4b\u95f4\u7684\u8fc7\u6e21\u91d1\u5c5e\u5c42\u4e2d\u6709\u5e8f\u6392\u5217\u7684\u82b1\u72b6\u56fe\u6848<br \/>\n \uff08b\uff09\u5728\u8fc7\u6e21\u91d1\u5c5e\u5c42\u4e2d\u7684\u66f2\u6298\u56fe\u6848\u6ca1\u6709Li<\/p>\n<p> <strong>\u56fe8 GAA\u8ba1\u7b97\u7684\u7535\u538b\u66f2\u7ebf\u56fe<\/strong><\/p>\n<p style=\"text-align: left;\"><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-152029 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/8-8.jpg\" alt=\"\" width=\"600\" height=\"219\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/8-8.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/8-8-300x110.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p> \uff08a\uff09LiNi<sub>1\/2<\/sub>Mn<sub>1\/2<\/sub>O<sub>2<\/sub>\u7684\u7535\u538b\u66f2\u7ebf\u56fe\uff0c\u6ce8\u610f\u56fe\u4e2d\u7684\u865a\u7ebf\u662f\u5c06\u8ba1\u7b97\u7684\u66f2\u7ebf\u79fb\u52a8\u4e3a\u6052\u91cf\u6240\u5f97<br \/>\n \uff08b\uff09\u4e0d\u540c\u8131\u9502\u65b9\u6848\u4e2d\u7684\u8ba1\u7b97\u7535\u538b\u66f2\u7ebf\u548cLi\/Li<sub>x<\/sub>(Ni<sub>1\/2<\/sub>Mn<sub>1\/2<\/sub>)O<sub>2<\/sub>\u7535\u6c60\u7b2c\u4e00\u6b21\u5145\u7535\u65f6\u7684\u7535\u538b\u66f2\u7ebf\u4e4b\u95f4\u7684\u6bd4\u8f83\uff0c\u572814 mA g<sup>-1<\/sup>\u4e0b\u5145\u7535\u81f35.3 V\uff0c\u95f4\u6b47\u65f6\u95f4\u4e3a6 h\uff0c\u8ba1\u7b97\u5f97\u5230\u7684\u66f2\u7ebf\u662f\u901a\u8fc7GGA+U\u5f97\u5230\u7684\uff0c\u66f2\u7ebf\u5747\u672a\u901a\u8fc7\u4eba\u4e3a\u79fb\u52a8<\/p>\n<p><strong>\u56fe9 Li<sub>x<\/sub>FePO<sub>4<\/sub>\u7684\u76f8\u56fe<\/strong><\/p>\n<p style=\"text-align: left;\"><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-152030 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/9-5.jpg\" alt=\"\" width=\"600\" height=\"602\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/9-5.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/9-5-150x150.jpg 150w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/9-5-300x300.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><br \/>\n \uff08a\uff09\u8be5\u8ba1\u7b97\u8003\u8651\u4e86Li\/\u7a7a\u4f4d\u548c\u7535\u5b50\/\u7a7a\u7a74\u6392\u5e8f\u4f5c\u4e3a\u6784\u578b\u71b5\u7684\u6765\u6e90<br \/>\n \uff08b\uff09\u8be5\u8ba1\u7b97\u4ec5\u8003\u8651\u4e86\u79bb\u5b50\u7684\u6784\u578b\u71b5<\/p>\n<p>\u5728\u7ed9\u5b9a\u4e3b\u4f53\u4e2d\u8fdb\u884cDFT\u7814\u7a76\u4e3a\u5176\u4f53\u79ef\u53d8\u5316\u3001\u7ed3\u6784\u626d\u66f2\u3001\u7a33\u5b9a\u7684\u9502\u7a7a\u4f4d\u6392\u5e8f\u6216\u8005\u76f8\u53d8\u90fd\u63d0\u4f9b\u6709\u7528\u7684\u4fe1\u606f\u3002\u91c7\u7528\u5b8c\u5168\u9502\u5316\u6216\u8005\u8131\u9502\u7684\u4e3b\u4f53\u6750\u6599\u7684\u7b80\u5355\u201c\u4e24\u70b9\u201d\u8ba1\u7b97\u53ef\u4ee5\u4e3a\u9884\u6d4b\u7ed3\u6784\u53d8\u5316\u548c\u7b5b\u9009\u6709\u8da3\u6750\u6599\u63d0\u4f9b\u4e00\u4e2a\u826f\u597d\u7684\u8d77\u70b9\uff0c\u800c\u4e14\uff0c\u5c06DFT\u3001\u96c6\u56e2\u5c55\u5f00\u5f0f\u548c\u8499\u7279\u5361\u6d1b\u6a21\u62df\u76f8\u7ed3\u5408\u53ef\u4ee5\u6784\u5efa\u5b8c\u6574\u7684\u76f8\u56fe\u3002\u4ece\u8ba1\u7b97\u7ed3\u679c\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u53ef\u4ee5\u8bc4\u4f30\u6750\u6599\u7684\u5faa\u73af\u7a33\u5b9a\u6027\uff0c\u4ee5\u53ca\u7531\u4e8e\u4e3b\u4f53\u6750\u6599\u7684\u4e0d\u7a33\u5b9a\u6027\u800c\u53ef\u80fd\u5bfc\u81f4\u7684\u5931\u6548\u3002<\/p>\n<p>3.2 \u7535\u5b50\u7ed3\u6784\u548c\u9502\u5d4c\u5165\u7535\u538b<\/p>\n<p> \u5728\u4e00\u4e2a\u5d4c\u5165\u53cd\u5e94\u4e2d\uff0c\u9502\u79bb\u5b50\u4f1a\u7ed3\u5408\u5230\u4e3b\u4f53\u5316\u5408\u7269\u7684\u6676\u4f53\u7ed3\u6784\u4e2d\u800c\u4e14\u7535\u5b50\u4e5f\u4f1a\u6dfb\u52a0\u5230\u5176\u5e26\u7ed3\u6784\u4e2d\u3002\u5d4c\u5165\u73b0\u8c61\u7684\u4e00\u79cd\u7b80\u5316\u770b\u6cd5\u662f\u5047\u8bbe\u9502\u79bb\u5b50\u5b8c\u5168\u88ab\u6c27\u5316\uff0c\u5c06\u7535\u5b50\u63d0\u4f9b\u7ed9\u4e3b\u4f53\u5316\u5408\u7269\u7684\u5e26\u7ed3\u6784\u4e2d\u4f4d\u5b8c\u5168\u5360\u636e\u7684\u80fd\u7ea7\u4e0a\u3002\u5bf9\u4e8e\u91cf\u5316\u7684\u9502\u5d4c\u5165\u7535\u538b\uff0c\u4e0d\u80fd\u4ec5\u9760\u6b63\u6781\u6750\u6599\u7684\u7535\u5b50\u7ed3\u6784\u6240\u786e\u5b9a\uff1b\u5982\u56fe12\u6240\u793a\u7684\u8fd9\u79cd\u7535\u538b\u2014\u2014\u7535\u8d1f\u6027\u4e4b\u95f4\u7684\u76f8\u5173\u5173\u7cfb\u53ef\u7528\u4e8e\u53d1\u73b0\u65b0\u578b\u7535\u6781\u6750\u6599\uff0c\u4f7f\u5f97\u8fd9\u79cd\u8bc4\u4f30\u9502\u5d4c\u5165\u7535\u538b\u7684\u65b9\u6cd5\u6210\u4e3a\u4e00\u79cd\u7b80\u5355\u7684\u9884\u6d4b\u5de5\u5177\u3002\u800c\u5bf9\u4e8e\u542b\u6709\u5bb9\u6613\u53d7\u5230\u4e0d\u540c\u6c27\u5316\u6001\u5f71\u54cd\u7684\u51e0\u79cd\u8fc7\u6e21\u91d1\u5c5e\u9633\u79bb\u5b50\u800c\u8a00\uff0c\u7531\u7535\u6781\u6750\u6599\u7684\u4e2d\u95f4\u6210\u5206\u6240\u6784\u5efa\u7684\u9502\/\u7a7a\u4f4d\u6392\u5217\u7684\u7ed3\u6676\u6a21\u578b\u5bf9\u5176\u6709\u8f83\u5927\u4f5c\u7528\u3002<\/p>\n<p><strong>\u56fe10 \u4e3b\u4f53\u5316\u5408\u7269\uff08V<sub>2<\/sub>O<sub>5<\/sub>\uff0c\u6b63\u6781\u6750\u6599\uff09\u548c\u91d1\u5c5e\u9502\u7684\u6001\u5bc6\u5ea6\u8868\u793a\u5176\u5316\u5b66\u52bf\u7684\u5dee\u5f02\uff0c\u56e0\u800c\u8868\u660e\u7535\u6c60\u7535\u538b\u7684\u6765\u6e90<\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152031\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/10-5.jpg\" alt=\"\" width=\"600\" height=\"495\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/10-5.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/10-5-300x248.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/>\n <\/p>\n<p><strong>\u56fe11 \u4e3b\u4f53\u5316\u5408\u7269\u7684\u6676\u4f53\u7ed3\u6784\u548c\u7ec4\u6210\u5bf9\u6c27\u5316\u7269\uff08MO<sub>2<\/sub>\u548cLiMO<sub>2<\/sub>\u4e4b\u95f4\uff09\u4e2d\u6240\u9884\u6d4b\u7684\u9502\u5d4c\u5165\u7535\u538b\u7684\u72ec\u7acb\u5f71\u54cd\uff0c\u5176\u4e2d\u6c27\u5316\u7269\u7528\u4f5c\u9502\u7535\u6c60\u7684\u6b63\u6781<\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152032\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/11-4.jpg\" alt=\"\" width=\"600\" height=\"611\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/11-4.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/11-4-295x300.jpg 295w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/>\n <\/p>\n<p><strong>\u56fe12 \u5404\u79cd\u805a\u6c27\u9634\u79bb\u5b50\u5316\u5408\u7269\u7684\u8ba1\u7b97\u548c\u5b9e\u9a8c\u5e73\u5747\u9502\u5d4c\u5165\u7535\u538b\u4e0e\u805a\u9634\u79bb\u5b50\u7684\u4e2d\u5fc3\u539f\u5b50\u7684Mulliken\u7535\u8d1f\u6027\u7684\u53d8\u5316\u56fe\uff0c\u56fe\u4e2d\u7684\u66f2\u7ebf\u5df2\u62df\u5408\u4e3a\u5404\u81ea\u7684\u7ebf\u6027\u51fd\u6570<\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152033\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/12-5.jpg\" alt=\"\" width=\"600\" height=\"386\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/12-5.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/12-5-300x193.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe13 \u5b9e\u9a8c\u7535\u4f4d\u66f2\u7ebf\u4e0e\u5728GGA\u8fd1\u4f3c\u4e2d\u901a\u8fc7DFT\u6240\u9884\u6d4b\u7684\u7535\u4f4d\u66f2\u7ebf\u7684\u6bd4\u8f83\uff0c\u4e3a\u4e86\u4fbf\u4e8e\u5bf9\u6bd4\uff0c\u8ba1\u7b97\u7684\u66f2\u7ebf\u79fb\u52a8\u4e860.9 V\uff0c\u4ece\u8ba1\u7b97\u7684DOS\u4e2d\u63a8\u5bfc\u51fa\u6bcf\u4e00\u79cd\u7ec4\u6210\u8303\u56f4\u7684\u6d3b\u6027\u6c27\u5316\u8fd8\u539f\u5bf9<\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152034\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/13-5.jpg\" alt=\"\" width=\"600\" height=\"473\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/13-5.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/13-5-300x237.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/>\n <\/p>\n<p>\u81ea\u4eceDFT\u6280\u672f\u7528\u4e8e\u6a21\u62df\u5c06\u9502\u5d4c\u5165\u5316\u5408\u7269\u7684\u80fd\u91cf\u5b66\u4ee5\u6765\uff0c\u6240\u5f97\u7684\u7ed3\u679c\u5df2\u7ecf\u5df2\u7ecf\u7528\u4e8e\u9884\u6d4b\u9502\u5d4c\u5165\u7535\u538b\u503c\uff0c\u5982\u4eca\uff0c\u4ece\u5934\u7b97\uff08<em>ab initio<\/em>\uff09\u6cd5\u4e5f\u88ab\u7528\u4f5c\u4e00\u79cd\u5e38\u89c4\u65b9\u6cd5\u6765\u7b5b\u9009\u5177\u6709\u826f\u597d\u5d4c\u5165\u7535\u538b\u7684\u65b0\u578b\u7535\u6781\u6750\u6599\u3002<\/p>\n<p>3.3 \u7535\u5b50\u7535\u5bfc\u548c\u8df3\u8dc3\u7387\u52bf\u5792\uff1a\u529f\u7387\u548c\u500d\u7387\u80fd\u529b<\/p>\n<p> \u7814\u7a76\u6f5c\u5728\u7535\u6781\u6750\u6599\u7684\u7535\u5b50\u6027\u80fd\u7684\u8d77\u70b9\u5373\u4e3a\u786e\u5b9a\u8be5\u6750\u6599\u662f\u91d1\u5c5e\u7279\u6027\u8fd8\u662f\u7edd\u7f18\u7279\u6027\uff0c\u53ef\u4ee5\u4ece\u8be5\u6750\u6599\u7684\u8ba1\u7b97\u6001\u5bc6\u5ea6\u4e2d\u63a8\u65ad\u51fa\u4ef7\u5e26\u548c\u5bfc\u5e26\u4e4b\u95f4\u7684\u80fd\u5e26\u4fe1\u606f\u3002\u5047\u8bbe\u534a\u5bfc\u4f53\u662f\u672c\u5f81\u5bfc\u7535\u578b\uff0c\u4ece\u5bfc\u7535\u6d4b\u8bd5\u4e2d\u63d0\u53d6\u7684\u6d3b\u5316\u80fd\u662f\u8ba1\u7b97\u5e26\u9699\u7684\u4e00\u534a\uff0c\u663e\u7136\uff0c\u5f53\u5176\u4ed6\u5bfc\u7535\u673a\u5236\u5360\u4e3b\u5bfc\u65f6\uff0c\u8fd9\u79cd\u6bd4\u8f83\u662f\u4e0d\u8d77\u4f5c\u7528\u7684\uff0c\u9664\u4e86\u7535\u5b50\u7a7f\u8fc7\u5e26\u9699\u7684\u70ed\u6fc0\u53d1\u4f5c\u7528\u3002\u6b64\u5916\uff0c\u66f4\u590d\u6742\u7684DFT\u8ba1\u7b97\u53ef\u4ee5\u901a\u8fc7\u6781\u5316\u5b50\u8df3\u8dc3\u6765\u63a2\u7d22\u7535\u5b50\u5bfc\u7535\u7387\uff0c\u5f53\u6781\u6027\u6676\u4f53\u4e2d\u5b58\u5728\u8fc7\u91cf\u7684\u8f7d\u6d41\u5b50\uff08\u7535\u5b50\u6216\u7a7a\u7a74\uff09\u65f6\uff0c\u5176\u4e2d\u7684\u539f\u5b50\u4f1a\u88ab\u6781\u5316\u5e76\u79fb\u4f4d\uff0c\u4ea7\u751f\u5c40\u90e8\u6676\u683c\u7578\u53d8\u3002<\/p>\n<p><strong>\u56fe14 Li<sub>x<\/sub>FePO<sub>4<\/sub>\u4e2d\u6781\u5316\u5b50\u5bfc\u7535\u673a\u7406\u7684\u7b80\u660e\u56fe\u89e3<\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152035\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/14-3.jpg\" alt=\"\" width=\"600\" height=\"342\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/14-3.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/14-3-300x171.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/>\n <\/p>\n<p>3.4 \u9502\u6269\u6563\uff1a\u529f\u7387\u548c\u500d\u7387\u80fd\u529b<\/p>\n<p> \u5728\u53ef\u5145\u7535\u9502\u79bb\u5b50\u7535\u6c60\u4e2d\uff0c\u9ad8\u529f\u7387\u8981\u6c42\u9502\u8fdb\u51fa\u7535\u6781\u6750\u6599\u7684\u6269\u6563\u901f\u7387\u8db3\u591f\u5feb\u6765\u4ee5\u6b64\u63d0\u4f9b\u7535\u6d41\u3002\u6beb\u65e0\u7591\u95ee\uff0c\u8bbe\u8ba1\u591a\u5b54\u7535\u6781\u662f\u9ad8\u529f\u7387\u6027\u80fd\u7684\u91cd\u8981\u56e0\u7d20\uff0c\u7136\u800c\uff0c\u6d3b\u6027\u6750\u6599\u4e2d\u7684\u9502\u6269\u6563\u662f\u7535\u6781\u6750\u6599\u7684\u672c\u5f81\u6027\u80fd\uff0c\u540c\u65f6\u4e5f\u662f\u7535\u6781\u6750\u6599\u9ad8\u500d\u7387\u6027\u80fd\u7684\u5fc5\u8981\u6761\u4ef6\u3002\u7ed3\u6676\u56fa\u4f53\u4e2d\u7684\u79bb\u5b50\u6269\u6563\u901a\u5e38\u662f\u901a\u8fc7\u6269\u6563\u4ecb\u5bfc\u7f3a\u9677\uff08\u7a7a\u4f4d\u6216\u95f4\u9699\uff09\u800c\u5f15\u8d77\u7684\u3002<\/p>\n<p><strong>\u56fe15 \u901a\u8fc7DFT\u65b9\u6cd5\u786e\u5b9a\u7684\u6d3b\u5316\u80fd\u548c\u6269\u6563\u8def\u5f84<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-152036 aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/15-2.jpg\" alt=\"\" width=\"600\" height=\"485\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/15-2.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/15-2-300x243.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p> \uff08a\uff09\u5c42\u72b6\u7ed3\u6784<br \/>\n \uff08b\uff09\u5c16\u6676\u77f3\u7ed3\u6784<br \/>\n \uff08c\uff09\u6a44\u6984\u77f3\u7ed3\u6784<\/p>\n<p><strong>\u56fe16 Li<sub>x<\/sub>CoO<sub>2<\/sub>\u4e2d\u9502\u6269\u6563\u7cfb\u6570\u4f5c\u4e3a\u9502\u6d53\u5ea6\u7684\u51fd\u6570\u53d8\u5316\u66f2\u7ebf<\/strong><\/p>\n<p style=\"text-align: center;\"><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-152037\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/16-1.jpg\" alt=\"\" width=\"600\" height=\"233\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/16-1.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/08\/16-1-300x117.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: left;\">\uff08a\uff09\u5b9e\u9a8c\u6240\u5f97<br \/>\n \uff08b\uff09\u8ba1\u7b97\u6240\u5f97<\/p>\n<p>3.5 \u70ed\u7a33\u5b9a\u6027\u548c\u5b89\u5168\u6027<br \/>\n \u968f\u7740\u9502\u79bb\u5b50\u7535\u6c60\u5373\u5c06\u5927\u89c4\u6a21\u5e94\u7528\u4e8e\u5404\u4e2a\u9886\u57df\uff0c\u5176\u5b89\u5168\u95ee\u9898\u5df2\u7ecf\u6210\u4e3a\u4e00\u4e2a\u65e5\u76ca\u5173\u6ce8\u7684\u95ee\u9898\u3002\u5927\u90e8\u5206\u9634\u6781\u6750\u6599\u7531\u6c27\u548c\u8fc7\u6e21\u91d1\u5c5e\u7ec4\u6210\uff0c\u5176\u5bb9\u6613\u88ab\u6c27\u5316\uff0c\u800c\u4e14\u4e5f\u4f1a\u901a\u8fc7\u653e\u70ed\u548c\u5438\u70ed\u76f8\u53d8\u53cd\u5e94\u800c\u88ab\u964d\u89e3\u3002\u51e0\u4e4e\u5f88\u5c11\u62a5\u9053\u5173\u4e8e\u7406\u89e3\u9ad8\u7535\u8377\u72b6\u6001\u4e0b\u7535\u6781\u6750\u6599\u7a33\u5b9a\u6027\u7684\u8ba1\u7b97\u7814\u7a76\uff0c\u800c\u5728DFT+U\u65b9\u6848\u4e2d\uff0c\u5df2\u7ecf\u5f00\u53d1\u51fa\u4e86\u4e00\u79cd\u7528\u4e8e\u9884\u6d4b\u70ed\u964d\u89e3\u70ed\u529b\u5b66\u7684\u65b0\u65b9\u6cd5\uff0c\u5e76\u5728\u4e3b\u8981\u7684\u4e09\u79cd\u9634\u6781\u6750\u6599\u4e2d\u8fdb\u884c\u4e86\u8bba\u8bc1\u3002<\/p>\n<p><strong>4 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initio<\/em>\uff09\u5c06\u4f1a\u5728\u6b64\u53d1\u6325\u5173\u952e\u4f5c\u7528\u3002<\/p>\n<p><strong>5 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href=\"http:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2009\/EE\/b901825e#!divAbstract\">First principles computational materials design for energy storage materials in lithium ion batteries<\/a><\/strong>\uff08Energy Environ. Sci., 2009, DOI: 10.1039\/B901825E\uff09<\/p>\n<p>\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8\u8ba1\u7b97\u6750\u6599\u7ec4\u675c\u6210\u6c5f\u7f16\u8bd1\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\u3002<\/p>\n<p>\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb.\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com.<\/p>\n<p>\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu.<\/p>\n<p>\u5982\u679c\u60a8\u60f3\u5229\u7528\u4e0a\u8ff0\u7406\u8bba\u8ba1\u7b97\u65b9\u6cd5\u6765\u89e3\u6790\u9502\u7535\u6c60\u673a\u7406\uff0c\u6b22\u8fce\u60a8\u4f7f\u7528\u6750\u6599\u4eba\u8ba1\u7b97\u6a21\u62df\u89e3\u51b3\u65b9\u6848\u3002\u6750\u6599\u4eba\u7ec4\u5efa\u4e86\u4e00\u652f\u6765\u81ea\u5168\u56fd\u77e5\u540d\u9ad8\u6821\u8001\u5e08\u53ca\u4f01\u4e1a\u5de5\u7a0b\u5e08\u7684\u79d1\u6280\u987e\u95ee\u56e2\u961f\uff0c\u4e13\u6ce8\u4e8e\u4e3a\u5927\u5bb6\u89e3\u51b3\u5404\u7c7b\u8ba1\u7b97\u6a21\u62df\u9700\u6c42\u3002\u5982\u679c\u60a8\u6709\u9700\u6c42\uff0c\u6b22\u8fce\u626b\u4ee5\u4e0b\u4e8c\u7ef4\u7801\u63d0\u4ea4\u60a8\u7684\u9700\u6c42\uff0c\u6216\u76f4\u63a5\u8054\u7cfb\u5fae\u4fe1\u5ba2\u670d\uff08\u5fae\u4fe1\u53f7\uff1acailiaoren001\uff09<\/p>\n<p><a href=\"http:\/\/dn.cailiaoniu.com\/2018\/04\/jisuan-1-1.png\"><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-141176\" src=\"http:\/\/dn.cailiaoniu.com\/2018\/04\/jisuan-1-1.png\" sizes=\"(max-width: 600px) 100vw, 600px\" srcset=\"http:\/\/dn.cailiaoniu.com\/2018\/04\/jisuan-1-1.png 600w, http:\/\/dn.cailiaoniu.com\/2018\/04\/jisuan-1-1-150x150.png 150w, http:\/\/dn.cailiaoniu.com\/2018\/04\/jisuan-1-1-300x300.png 300w\" alt=\"\" width=\"600\" height=\"600\" \/><\/a><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u3010\u5f15\u8a00\u3011 \u5f53\u524d\u80fd\u91cf\u50a8\u5b58\u548c\u8f6c\u6362\u6280\u672f\u7684\u6027\u80fd\u5df2\u4e0d\u80fd\u6ee1\u8db3\u8fd0\u8f93\u3001\u5546\u7528\u548c\u4f4f\u5b85\u4e2d\u6709\u6548\u5229\u7528\u7535\u80fd\u7684\u8981\u6c42\uff0c\u800c\u6750\u6599\u5df2\u7ecf\u5728\u80fd\u6e90\u7684\u751f\u6210\u3001\u8f6c\u6362\u548c\u50a8\u5b58\u4e2d\u626e\u6f14\u7740\u81f3\u5173\u91cd\u8981\u7684\u89d2\u8272\uff0c\u5982\u679c\u6240\u4f7f\u7528\u7684\u6750\u6599&#8230;<\/p>\n","protected":false},"author":2535,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[533],"tags":[3200,1030],"class_list":["post-152020","post","type-post","status-publish","format-standard","hentry","category-zongshu","tag-3200","tag-1030"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/152020"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/2535"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=152020"}],"version-history":[{"count":7,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/152020\/revisions"}],"predecessor-version":[{"id":152204,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/152020\/revisions\/152204"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=152020"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=152020"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=152020"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}