{"id":149657,"date":"2018-08-10T06:16:09","date_gmt":"2018-08-09T22:16:09","guid":{"rendered":"\/\/m.iemloyee.com\/?p=149657"},"modified":"2018-08-08T23:16:59","modified_gmt":"2018-08-08T15:16:59","slug":"jmca-%e5%ae%9e%e9%aa%8c%e5%92%8cdft%e8%ae%a1%e7%ae%97%e7%9b%b8%e7%bb%93%e5%90%88%e6%8f%ad%e7%a4%ba%e7%ba%b3%e7%b1%b3limn2o4%e9%a2%97%e7%b2%92%e7%9a%84%e7%94%b5%e5%8c%96%e5%ad%a6%e6%b4%bb%e6%80%a7","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=149657","title":{"rendered":"JMCA: \u5b9e\u9a8c\u548cDFT\u8ba1\u7b97\u76f8\u7ed3\u5408\u63ed\u793a\u7eb3\u7c73LiMn2O4\u9897\u7c92\u7684\u7535\u5316\u5b66\u6d3b\u6027\u635f\u5931"},"content":{"rendered":"
\u3010\u5f15\u8a00\u3011<\/b><\/strong><\/p>\n 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initio DFT\uff09\u5df2\u88ab\u7528\u4e8e\u7814\u7a76\u4f53\u7cfb\u4e2dLi+<\/sup>\u79bb\u5b50\u7684\u7ed3\u6784\uff0c\u7535\u5316\u5b66\u6027\u80fd\u548c\u6269\u6563\u6027\u8d28\uff0c\u4e3a\u5728\u539f\u5b50\u5c3a\u5ea6\u4e0a\u53d1\u751f\u7684\u8fc7\u7a0b\u63d0\u4f9b\u6709\u4ef7\u503c\u7684\u89c1\u89e3\uff0c\u4ece\u800c\u6307\u5bfc\u5b9e\u9a8c\u7684\u89e3\u91ca\u3002<\/p>\n \u3010\u6210\u679c\u7b80\u4ecb\u3011<\/b><\/strong><\/p>\n \u8fd1\u65e5\uff0c\u667a\u5229\u5723\u5730\u4e9a\u54e5\u5927\u5b66Rodrigo del Rio\u6559\u6388\u8054\u5408\u5df4\u897f\u5723\u5361\u6d1b\u65af\u8054\u90a6\u5927\u5b66Nerilso Bocchi\u6559\u6388\uff08\u5171\u540c\u901a\u8baf\u4f5c\u8005\uff09<\/b><\/strong>\u8868\u660e\u5f53LiMn2O4\u7684\u7eb3\u7c73\u9897\u7c92\u4f4e\u4e8e\u67d0\u4e00\u4e34\u754c\u5c3a\u5bf8\u65f6\uff0c\u5176\u7535\u5316\u5b66\u6027\u80fd\u5c06\u4f1a\u7531\u4e8e\u5c0f\u5c3a\u5bf8\u800c\u6076\u5316\uff0c\u8fd9\u4e0e\u9502\u79bb\u5b50\u7535\u6c60\u9886\u57df\u666e\u904d\u7684\u89c2\u70b9\uff08\u8f83\u5c0f\u5c3a\u5bf8\u7684\u7535\u6781\u6750\u6599\u5bfc\u81f4\u66f4\u597d\u7684\u7535\u6c60\u6027\u80fd\uff09\u76f8\u6096\u3002\u672c\u6587\u901a\u8fc7\u5fae\u6ce2\u8f85\u52a9\u6c34\u70ed\u65b9\u6cd5\u548c\u70ed\u5904\u7406\u83b7\u5f97\u4e86\u7eb3\u7c73\u5c3a\u5bf8\u7684LiMn2O4\u9897\u7c92\uff084, 9, and 14 nm\uff09\u5e76\u5bf9\u5176\u8fdb\u884c\u4e86\u76f8\u5173\u7684\u7269\u76f8\u8868\u5f81\u548c\u7535\u5316\u5b66\u6027\u80fd\u8868\u5f81\u3002\u7ed3\u679c\u53d1\u73b0\uff0c\u968f\u7740\u7eb3\u7c73\u9897\u7c92\u7684\u5e73\u5747\u5c3a\u5bf8\u4ece14\u7eb3\u7c73\u51cf\u5c0f\u52301.3\u7eb3\u7c73\uff0c\u4e0e\u9502\u79bb\u5b50\u63d2\u5165\u8fc7\u7a0b\u76f8\u5173\u7684\u6c27\u5316\u8fd8\u539f\u7535\u538b\u53d8\u5f97\u66f4\u9ad8\uff0c\u4ece3.93\u4f0f\u53d8\u4e3a4.64\u4f0f\uff0c\u4ece\u800c\u963b\u788d\u4e86\u8be5\u8fc7\u7a0b\u3002\u8054\u5408\u4ece\u5934\u7b97DFT\u65b9\u6cd5\uff0c\u8bc1\u5b9e\u4e86\u6c27\u5316\u8fd8\u539f\u7535\u538b\u7684\u589e\u52a0\u662f\u7531\u4e8e\u8f83\u5c0f\u7684LMO\u7eb3\u7c73\u6676\u4f53\u4e2d\u9502\u79bb\u5b50\u6269\u6563\u7684\u80fd\u5792\u663e\u7740\u589e\u52a0\u3002\u76f8\u5173\u7814\u7a76\u6210\u679c\u201cUnderstanding the loss of electrochemical activity of nanosized LiMn2O4 particles: a combined experimental and ab initio DFT study<\/b><\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728Journal of Materials Chemistry A<\/b><\/strong>\u4e0a\u3002<\/p>\n \u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/b><\/strong><\/p>\n \u56fe\u4e00\u901a\u8fc7\u5fae\u6ce2\u8f85\u52a9\u6c34\u70ed<\/b><\/strong>\u65b9\u6cd5<\/b><\/strong>\u83b7\u5f97\u7684\u5c16\u6676\u77f3LMO\u6837\u54c1\u7684X\u5c04\u7ebf\u884d\u5c04\u56fe<\/b><\/strong><\/p>\n \u56fe\u4e8c\u901a\u8fc7\u5fae\u6ce2\u8f85\u52a9\u6c34\u70ed<\/b><\/strong>\u65b9\u6cd5<\/b><\/strong>\u83b7\u5f97\u7684\u5c16\u6676\u77f3LMO\u6837\u54c1\u7684HRTEM\u56fe\u50cf<\/b><\/strong><\/p>\n \u00a0 \uff08a\uff0cb\uff09\u70ed\u5904\u7406\u4e4b\u524d\u7684\u6837\u54c1<\/p>\n \uff08c\uff0cd\uff09\u7ecf\u8fc74\u5206\u949f\u70ed\u5904\u7406\u540e\u7684\u6837\u54c1<\/p>\n 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