{"id":158322,"date":"2018-11-13T06:30:47","date_gmt":"2018-11-12T22:30:47","guid":{"rendered":"\/\/m.iemloyee.com\/?p=158322"},"modified":"2018-11-12T19:37:05","modified_gmt":"2018-11-12T11:37:05","slug":"%e4%b8%ad%e7%a7%91%e5%a4%a7%e6%9d%a8%e9%87%91%e9%be%99%e6%ad%a6%e6%99%93%e5%90%9badv-mater-%e7%bb%bc%e8%bf%b0-%e7%90%86%e8%ae%ba%e8%a7%86%e8%a7%92%e4%b8%8b%e5%85%89%e5%82%ac%e5%8c%96%e5%88%86","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=158322","title":{"rendered":"\u4e2d\u79d1\u5927\u6768\u91d1\u9f99&amp;\u6b66\u6653\u541bAdv. Mater.\u7efc\u8ff0: \u7406\u8bba\u89c6\u89d2\u4e0b\u5149\u50ac\u5316\u5206\u89e3\u6c34\u7684\u6750\u6599\u8bbe\u8ba1"},"content":{"rendered":"<p><strong>\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n<p>\n \u76ee\u524d\uff0c\u80fd\u6e90\u548c\u73af\u5883\u5f62\u52bf\u65e5\u76ca\u4e25\u5cfb\u3002\u901a\u8fc7\u592a\u9633\u80fd\u5149\u50ac\u5316\u5206\u89e3\u6c34\u6765\u751f\u4ea7\u6e05\u6d01\u3001\u53ef\u518d\u751f\u7684\u6c22\u80fd\u662f\u89e3\u51b3\u80fd\u6e90\u95ee\u9898\u53ef\u884c\u4e14\u6709\u6548\u7684\u9014\u5f84\u4e4b\u4e00\uff0c\u76ee\u524d\u7814\u7a76\u4eba\u5458\u81f4\u529b\u4e8e\u63d0\u9ad8\u592a\u9633\u80fd-\u6c22\u8f6c\u6362\u6548\u7387\uff0c\u4ee5\u671f\u65e9\u65e5\u8fdb\u5165\u5e94\u7528\u3002\u5149\u5438\u6536\u548c\u7535\u5b50-\u7a7a\u7a74\u5bf9\u5206\u79bb\u662f\u63d0\u9ad8\u592a\u9633\u80fd\u5229\u7528\u6548\u7387\u4ee5\u53ca\u4fc3\u8fdb\u65b0\u578b\u5149\u50ac\u5316\u6750\u6599\u53d1\u5c55\u7684\u5173\u952e\u3002\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u662f\u6750\u6599\u8bbe\u8ba1\u7684\u6709\u529b\u5de5\u5177\u3002\u4f17\u6240\u5468\u77e5\uff0c\u4f20\u7edf\u7684\u5c40\u90e8\u5bc6\u5ea6\u8fd1\u4f3c(LDA)\u548c\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c(GGA)\u51fd\u6570\u901a\u5e38\u4f4e\u4f30\u4e86\u534a\u5bfc\u4f53\u7684\u5e26\u9699\uff0c\u800cHeyd-Scuseria-Ernzerhof (HSE06)\u6df7\u5408\u51fd\u6570\u901a\u5e38\u9884\u6d4b\u5e26\u9699\u7684\u5b9e\u9a8c\u7ed3\u679c\u66f4\u51c6\u786e\u3002\u7136\u800c\uff0cHSE06\u51fd\u6570\u5728\u5e26\u80fd\u91cf\u8ba1\u7b97\u4e2d\u4f7f\u7528\u5355\u7c92\u5b50\u8fd1\u4f3c\uff0c\u5e76\u4e14\u4e0e\u5b9e\u9a8c\u6570\u636e\u76f8\u6bd4\u4ecd\u7136\u5b58\u5728\u7cfb\u7edf\u8bef\u5dee\uff0c\u56e0\u6b64\u7528HSE06\u51fd\u6570\u8ba1\u7b97\u7684\u5149\u5438\u6536\u53ea\u80fd\u4f5c\u4e3a\u5728\u5355\u7c92\u5b50\u8fd1\u4f3c\u4e0b\u63a2\u7d22\u5149\u50ac\u5316\u5242\u7684\u6307\u5bfc\u3002\u901a\u8fc7\u8003\u8651\u6fc0\u5b50\u6548\u5e94\uff0c\u4f8b\u5982GW\u52a0Bethe-Salpeter\u65b9\u7a0b(BSE)\u65b9\u6cd5\uff0c\u53ef\u83b7\u5f97\u51c6\u786e\u7684\u5149\u5438\u6536\u5149\u8c31\u3002<\/p>\n<p><strong>\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n<p>\n \u8fd1\u65e5\uff0c<strong>\u4e2d\u56fd\u79d1\u5b66\u6280\u672f\u5927\u5b66\u6768\u91d1\u9f99\u6559\u6388\u3001\u6b66\u6653\u541b\u6559\u6388(\u5171\u540c\u901a\u8baf\u4f5c\u8005)\u7b49<\/strong>\u4ece\u7406\u8bba\u89d2\u5ea6\u7efc\u8ff0\u4e86\u5149\u50ac\u5316\u6c34\u5206\u89e3\u7684\u6750\u6599\u8bbe\u8ba1\u7684\u6700\u65b0\u8fdb\u5c55\uff0c\u5e76\u5728<strong>Adv. Mater.<\/strong>\u4e0a\u53d1\u8868\u4e86\u9898\u4e3a\u201c<strong>Material Design for Photocatalytic Water Splitting from a Theoretical Perspective<\/strong>\u201d\u7684\u7efc\u8ff0\u3002\u8be5\u7efc\u8ff0\u4ece\u63d0\u9ad8\u6750\u6599\u5149\u50ac\u5316\u6027\u80fd\u89d2\u5ea6\u51fa\u53d1\uff0c\u8ba8\u8bba\u4e86\u6750\u6599\u8bbe\u8ba1\u7684\u4e00\u822c\u7b56\u7565\uff0c\u5305\u62ec\u5171\u63ba\u6742\u548c\u5f15\u5165\u5185\u5efa\u7535\u573a\u4ee5\u6539\u5584\u6750\u6599\u7684\u5149\u5438\u6536\uff0c\u51cf\u5c0f\u6750\u6599\u7684\u5c3a\u5bf8\u4ee5\u7f29\u77ed\u8f7d\u6d41\u5b50\u7684\u8fc1\u79fb\u8def\u5f84\uff0c\u8fdb\u800c\u6291\u5236\u7535\u5b50-\u7a7a\u7a74\u590d\u5408\uff0c\u5e76\u6784\u5efa\u5f02\u8d28\u7ed3\u4ee5\u589e\u5f3a\u5149\u5438\u6536\u548c\u7535\u5b50-\u7a7a\u7a74\u5206\u79bb\u3002\u6b64\u5916\uff0c\u4f5c\u8005\u8fd8\u8ba8\u8bba\u4e86\u5149\u50ac\u5316\u6750\u6599\u5206\u89e3\u6c34\u7684\u7406\u8bba\u8bbe\u8ba1\u4e2d\u672a\u6765\u7684\u673a\u9047\u548c\u6311\u6218\u3002<\/p>\n<p><strong>\u3010\u56fe\u6587\u7b80\u4ecb\u3011<\/strong><br \/>\n <strong> 1\uff0e\u63d0\u5347\u5149\u5438\u6536\u6027\u80fd<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-158324\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/1-9.jpg\" alt=\"\" width=\"600\" height=\"464\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/1-9.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/1-9-300x232.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u56fe1 \u5bbd\u5e26\u9699\u6750\u6599\u7684\u5171\u63ba\u6742<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-158325\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/2-9.jpg\" alt=\"\" width=\"600\" height=\"253\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/2-9.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/2-9-300x127.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u56fe2 \u5185\u5efa\u7535\u573a\u8c03\u63a7\u6750\u6599\u5e26\u9699<\/strong><\/p>\n<p>\u5149\u5438\u6536\u662f\u5149\u50ac\u5316\u5206\u89e3\u6c34\u7684\u9996\u8981\u6b65\u9aa4\uff0c\u589e\u5f3a\u6750\u6599\u7684\u5149\u5438\u6536\u662f\u63d0\u9ad8\u592a\u9633\u80fd\u8f6c\u6362\u6548\u7387\u7684\u5173\u952e\u4e4b\u4e00\u3002\u4f20\u7edf\u7684\u5757\u4f53\u6750\u6599\uff0c\u5982TiO<sub>2<\/sub>\u3001ZrO<sub>2<\/sub>\u548cSrTiO<sub>3<\/sub>\uff0c\u901a\u5e38\u62e5\u6709\u76f8\u5bf9\u8f83\u5bbd\u7684\u5e26\u9699(&gt;3.0 eV)\uff0c\u53ea\u80fd\u5438\u6536\u7d2b\u5916\u5149\uff0c\u96be\u4ee5\u5229\u7528\u5360\u592a\u9633\u80fd\u6700\u591a\u7684\u53ef\u89c1\u5149\u548c\u7ea2\u5916\u5149\u3002 \u56e0\u6b64\uff0c\u8feb\u5207\u9700\u8981\u51cf\u5c0f\u5e26\u9699\u4ee5\u589e\u5f3a\u5149\u5438\u6536\u3002\u63ba\u6742\u548c\u5171\u63ba\u6742\u662f\u51cf\u5c11\u534a\u5bfc\u4f53\u5e26\u9699\u7684\u53ef\u884c\u9014\u5f84\uff0c\u4ee5\u5177\u6709\u5bbd\u5e26\u9699\u7684TiO<sub>2<\/sub>\u5757\u4f53\u6750\u6599\u5171\u63ba\u6742\u4e3a\u4f8b\u3002\u5728TiO<sub>2<\/sub>\u4e2d\u63ba\u6742\u91d1\u5c5e\u6216\u975e\u91d1\u5c5e\u5143\u7d20\u53ef\u6709\u6548\u5730\u7f29\u5c0fTiO<sub>2<\/sub>\u7684\u5e26\u9699\uff0c\u7136\u800c\u4ec5\u63ba\u6742\u5355\u4e00\u5143\u7d20\u5f88\u53ef\u80fd\u964d\u4f4e\u8f7d\u6d41\u5b50\u8fc1\u79fb\u7387\u5e76\u5f15\u5165\u65b0\u7684\u91cd\u7ec4\u4e2d\u5fc3\u3002 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decoding=\"async\" class=\"aligncenter size-full wp-image-158327\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/4-9.jpg\" alt=\"\" width=\"600\" height=\"136\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/4-9.jpg 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/11\/4-9-300x68.jpg 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u56fe4 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href=\"http:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/adma.201802106\/full\">Material Design for Photocatalytic Water Splitting from a Theoretical Perspective<\/a> <\/strong>(<strong>Adv. 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