{"id":161745,"date":"2018-12-12T08:00:07","date_gmt":"2018-12-12T00:00:07","guid":{"rendered":"\/\/m.iemloyee.com\/?p=161745"},"modified":"2018-12-11T20:39:23","modified_gmt":"2018-12-11T12:39:23","slug":"j-mater-chem-a-w-mo%e6%8e%ba%e6%9d%82bivo4%e4%b8%ad%e7%9a%84%e8%bd%bd%e6%b5%81%e5%ad%90%e4%bc%a0%e8%be%93%e5%8a%a8%e5%8a%9b%e5%ad%a6-%e5%9f%ba%e4%ba%8e%e7%ac%ac%e4%b8%80%e6%80%a7","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=161745","title":{"rendered":"J. Mater. Chem. A: W\/Mo\u63ba\u6742BiVO4\u4e2d\u7684\u8f7d\u6d41\u5b50\u4f20\u8f93\u52a8\u529b\u5b66\u2014\u2014\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u7684\u4ecb\u89c2\u5c3a\u5ea6\u8868\u5f81"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n

\n \u5728\u91d1\u5c5e\u6c27\u5316\u7269\u4e2d\uff0cBiVO4<\/sub>(BVO)\u662f\u8fc4\u4eca\u4e3a\u6b62\u62a5\u9053\u7684\u6027\u80fd\u6700\u9ad8\u7684\u4e09\u5143\u91d1\u5c5e\u6c27\u5316\u7269\u5149\u9633\u6781\u6750\u6599\u4e4b\u4e00\u3002\u6d3b\u6027\u6700\u4f18\u7684\u591a\u6676BVO\u4e3a\u5355\u659c-\u767d\u94a8\u77ff\u7ed3\u6784(ms-BVO)\uff0c\u5177\u6709\u8f83\u9ad8\u7684\u5149\u7535\u6d41\u5bc6\u5ea6\u7684\u7406\u8bba\u6548\u7387\u6781\u9650\u3002ms-BVO\u7684\u4f18\u5f02\u6d3b\u6027\u5e94\u5f52\u56e0\u4e8e\u9002\u5408\u5206\u89e3\u6c34\u7684\u80fd\u5e26\u7ed3\u6784\uff0c\u5373\u7ea62.4-2.5eV\u7684\u95f4\u63a5\u5e26\u9699\u548c\u5408\u9002\u7684\u70ed\u529b\u5b66\u6790\u6c27\u53cd\u5e94(OER)\u7535\u4f4d\u7684\u6709\u5229\u4ef7\u5e26\u4f4d\u7f6e\u3002\u7136\u800c\uff0c\u963b\u788d\u5176\u5b9e\u73b0\u7406\u8bba\u6548\u7387\u7684\u4e3b\u8981\u56e0\u7d20\u662f\u7535\u5b50-\u7a7a\u7a74\u6613\u4e8e\u590d\u5408\u3001\u7535\u8377\u4f20\u8f93\u6027\u80fd\u5dee\u548c\u8868\u9762\u6c34\u6c27\u5316\u52a8\u529b\u5b66\u7f13\u6162\u7b49\u3002\u4e3a\u4e86\u89e3\u51b3\u4e0a\u8ff0\u95ee\u9898\uff0c\u7814\u7a76\u4eba\u5458\u5df2\u91c7\u53d6\u4e86\u591a\u79cd\u7b56\u7565\uff0c\u5305\u62ec\u5f62\u8c8c\u63a7\u5236\u3001\u63ba\u6742\u4ee5\u53ca\u8d1f\u8f7d\u52a9\u50ac\u5316\u5242\u7b49\u3002\u5728\u4e0a\u8ff0\u7b56\u7565\u4e2d\uff0c\u4ee5Mo6+<\/sup>\u6216W6+<\/sup>\u5355\u63ba\u6742\u6216\u5171\u63ba\u6742BVO\u4e2dV5+<\/sup>\u4f4d\u70b9\u53ef\u4ece\u7535\u8377\u4f20\u8f93\u65b9\u9762\u6709\u6548\u63d0\u9ad8\u5149\u7535\u50ac\u5316\u5206\u89e3\u6c34\u6d3b\u6027\u3002BVO\u548c(W\/Mo)\u63ba\u6742BVO\u4e2d\u7684\u8f7d\u6d41\u5b50\u4f20\u8f93\u7684\u7814\u7a76\u5df2\u7ecf\u6210\u4e3a\u6700\u8fd1\u8bb8\u591a\u5b9e\u9a8c\u548c\u7406\u8bba\u8ba1\u7b97\u7814\u7a76\u7684\u4e3b\u9898\u3002<\/p>\n

\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n

\n \u8fd1\u65e5\uff0c\u7ebd\u7ea6\u5dde\u7acb\u5927\u5b66\u5e03\u6cd5\u7f57\u5206\u6821 (University at Buffalo) Michel Dupuis\u6559\u6388\u3001\u6cb3\u5357\u5927\u5b66\u5218\u592a\u4e30\u535a\u58eb(\u5171\u540c\u901a\u8baf\u4f5c\u8005)\u7b49<\/strong>\u8fdb\u884c\u4e86W\/Mo\u63ba\u6742\u7684ms-BiVO4<\/sub>(BVO)\u4e2d\u8f7d\u6d41\u5b50\u4f20\u8f93\u7684\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u7684\u4ecb\u89c2\u5c3a\u5ea6\u8868\u5f81\uff0c\u6b64\u9879\u5de5\u4f5c\u662f\u5bf9\u524d\u671f\u5de5\u4f5cBVO\u4f53\u76f8\u4e2d\u7535\u5b50\u548c\u7a7a\u7a74\u4f20\u8f93\u7814\u7a76\u7684\u5ef6\u4f38\u4ee5\u53ca\u62d3\u5c55\u3002\u8fd9\u9879\u5de5\u4f5c\u5728J. Mater. Chem. A<\/strong>\u4e0a\u53d1\u8868\uff0c\u9898\u4e3a\u201cCharge carrier transport dynamics in W\/Mo-doped BiVO4<\/sub>: first principles-based mesoscale characterization<\/strong>\u201d\u3002\u4f5c\u8005\u9996\u5148\u901a\u8fc7\u7b2c\u4e00\u6027\u539f\u7406\u65b9\u6cd5\u8ba1\u7b97\u4e86\u5355\u4e2a\u7535\u5b50\u7a7a\u7a74\u4f20\u8f93\uff0c\u5305\u62ec\u4f20\u8f93\u8def\u5f84\u4ee5\u53ca\u8dc3\u8fc1\u6d3b\u5316\u80fd\uff0c\u518d\u6b64\u57fa\u7840\u4e0a\uff0c\u5229\u7528\u4ecb\u89c2\u5c3a\u5ea6\u52a8\u529b\u5b66\u8499\u7279\u5361\u7f57(KMC)\u65b9\u6cd5\uff0c\u6a21\u62df\u4e86\u5927\u91cf\u7535\u5b50\u548c\u7a7a\u7a74\u7684\u4f20\u8f93\u884c\u4e3a\u3002\u7814\u7a76\u53d1\u73b0\u968f\u7740\u8f7d\u6d41\u5b50\u6570\u76ee\u589e\u52a0\uff0c\u8f7d\u6d41\u5b50\u7684\u6269\u6563\u7cfb\u6570\u6709\u6240\u964d\u4f4e\uff0c\u4f46\u662f\u63ba\u6742\u5e26\u6765\u4f53\u7cfb\u8f7d\u6d41\u5b50\u6d53\u5ea6\u589e\u9ad8\uff0c\u4f53\u7cfb\u7684\u7535\u5bfc\u7387\u53cd\u800c\u6709\u6240\u63d0\u5347\u3002\u8fd9\u9879\u5de5\u4f5c\u5c06\u4e3a\u7814\u7a76(W\/Mo)\u63ba\u6742\u4f53\u7cfb\u548c\u5176\u4ed6\u63ba\u6742\u4f53\u7cfb\u4e2d\u7684\u7535\u5b50\u4f20\u8f93\u5960\u5b9a\u57fa\u7840\u3002<\/p>\n

\u3010\u56fe\u6587\u7b80\u4ecb\u3011<\/strong>
\n \u56fe1 ms-BVO\u7684\u6676\u4f53\u7ed3\u6784<\/strong><\/p>\n

\"\"<\/p>\n

ms-BVO\u7684\u6676\u4f53\u7ed3\u6784\uff0c\u6676\u80de\u5305\u542b4\u4e2aBiVO4<\/sub>\u7ed3\u6784\u5355\u5143\uff0c\u56fe\u4e2d\u56db\u9762\u4f53\u4e3aMO4<\/sub>(M = V\/W\/Mo)\u7ed3\u6784\u5355\u5143\u3002<\/p>\n

\u56fe2 W\/Mo\u4e0a\u4ea7\u751f\u7684\u591a\u4f59\u7535\u5b50\u5c40\u57df\u5230\u4e0d\u540c\u7684\u8fdc\u79bb\u63ba\u6742\u4f4d\u70b9\u7684\u9492\u4f4d\u70b9\u65f6\u7684\u76f8\u5bf9DFT + U\u80fd\u91cf<\/strong><\/p>\n

\"\"<\/p>\n

W\/Mo\u4e0a\u4ea7\u751f\u7684\u591a\u4f59\u7535\u5b50\u5c40\u57df\u5230\u4e0d\u540c\u7684\u8fdc\u79bb\u63ba\u6742\u4f4d\u70b9\u7684\u9492\u4f4d\u70b9\u65f6\u7684\u76f8\u5bf9DFT + U\u80fd\u91cf<\/p>\n

\u56fe3 BVO\u4e2d\u63ba\u6742\u7269\u4f4d\u70b9\u5468\u56f4\u7684\u58f3\u5c42\u6982\u7387\u5206\u5e03<\/strong><\/p>\n

\"\"<\/p>\n

BVO\u4e2d\u63ba\u6742\u7269\u4f4d\u70b9\u5468\u56f4\u7684\u58f3\u5c42\u6982\u7387\u5206\u5e03\u3002<\/p>\n

\u56fe4 \u63ba\u6742\u524d\u540eBVO\u4f53\u7cfb\u7684\u7535\u5b50\u6781\u5316\u5b50\u8fc1\u79fb\u7387\u548c\u7535\u5bfc\u7387\u7684\u6bd4\u8f83(1)<\/strong><\/p>\n

\"\"<\/p>\n

\u5728\u58f3\u5c42\u6307\u6570\u4e3a3\u65f6\uff0c\u63ba\u6742\u524d\u540e\u7684BVO\u4f53\u7cfb\u7684\u7535\u5b50\u6781\u5316\u5b50\u8fc1\u79fb\u7387\u548c\u7535\u5bfc\u7387\u7684\u6bd4\u8f83\uff0c\u53c2\u8003\u5305\u62ec\u6bcf\u4e2a\u63ba\u6742\u5242\u539f\u5b50\u5468\u56f4\u7684\u5c0f\u7a33\u5b9a\u533a\u57df\u7684\u9492\u58f3\u5c42\u7684\u6570\u91cf\u3002<\/p>\n

\u56fe5 \u63ba\u6742\u524d\u540eBVO\u4f53\u7cfb\u7684\u7535\u5b50\u6781\u5316\u5b50\u8fc1\u79fb\u7387\u548c\u7535\u5bfc\u7387\u7684\u6bd4\u8f83(2)<\/strong><\/p>\n

\"\"<\/p>\n

\u5728\u58f3\u5c42\u6307\u6570\u4e3a2\u65f6\uff0c\u63ba\u6742\u524d\u540e\u7684BVO\u4f53\u7cfb\u7684\u7535\u5b50\u6781\u5316\u5b50\u8fc1\u79fb\u7387\u548c\u7535\u5bfc\u7387\u7684\u6bd4\u8f83\uff0c\u53c2\u8003\u5305\u62ec\u6bcf\u4e2a\u63ba\u6742\u5242\u539f\u5b50\u5468\u56f4\u7684\u5c0f\u7a33\u5b9a\u533a\u57df\u7684\u9492\u58f3\u5c42\u7684\u6570\u91cf\u3002<\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

\n \u7efc\u4e0a\u6240\u8ff0\uff0c\u4f5c\u8005\u901a\u8fc7\u7b2c\u4e00\u6027\u539f\u7406\u65b9\u6cd5\u8ba1\u7b97\u4e86\u5355\u4e2a\u7535\u5b50\u7a7a\u7a74\u4f20\u8f93\uff0c\u5305\u62ec\u4f20\u8f93\u8def\u5f84\u4ee5\u53ca\u8dc3\u8fc1\u6d3b\u5316\u80fd\uff0c\u518d\u6b64\u57fa\u7840\u4e0a\uff0c\u5229\u7528\u4ecb\u89c2\u5c3a\u5ea6\u52a8\u529b\u5b66\u8499\u7279\u5361\u7f57(KMC)\u65b9\u6cd5\uff0c\u6a21\u62df\u4e86\u5927\u91cf\u7535\u5b50\u548c\u7a7a\u7a74\u7684\u4f20\u8f93\u884c\u4e3a\u3002\u7814\u7a76\u53d1\u73b0\u968f\u7740\u8f7d\u6d41\u5b50\u6570\u76ee\u589e\u52a0\uff0c\u8f7d\u6d41\u5b50\u7684\u6269\u6563\u7cfb\u6570\u6709\u6240\u964d\u4f4e\uff0c\u4f46\u662f\u63ba\u6742\u5e26\u6765\u4f53\u7cfb\u8f7d\u6d41\u5b50\u6d53\u5ea6\u589e\u9ad8\uff0c\u4f53\u7cfb\u7684\u7535\u5bfc\u7387\u53cd\u800c\u6709\u6240\u63d0\u5347\u3002\u8fd9\u9879\u5de5\u4f5c\u5c06\u4e3a\u7814\u7a76(W\/Mo)\u63ba\u6742\u4f53\u7cfb\u548c\u5176\u4ed6\u63ba\u6742\u4f53\u7cfb\u4e2d\u7684\u7535\u5b50\u4f20\u8f93\u5960\u5b9a\u57fa\u7840\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1aCharge carrier transport dynamics in W\/Mo-doped BiVO4<\/sub> : first principles-based mesoscale characterization<\/a> <\/strong>(J. Mater. Chem. A<\/strong>, 2018, DOI: 10.1039\/C8TA09899A)<\/p>\n

 <\/p>\n

\u3010\u56e2\u961f\u4ecb\u7ecd\u3011<\/strong><\/p>\n

\u6cb3\u5357\u5927\u5b66\u5149\u50ac\u5316\u7406\u8bba\u8ba1\u7b97\u56e2\u961f\u96b6\u5c5e\u4e8e\u6768\u5efa\u519b\u6559\u6388\u548c\u674e\u79cb\u53f6\u6559\u6388\u9886\u5bfc\u7684\u6cb3\u5357\u5927\u5b66\u7eb3\u7c73\u6750\u6599\u5de5\u7a0b\u7814\u7a76\u4e2d\u5fc3\u80fd\u6e90\u4e0e\u73af\u5883\u50ac\u5316\u7814\u7a76\u5ba4\u3002\u56e2\u961f\u8d1f\u8d23\u4eba\u5218\u592a\u4e30\u535a\u58eb\uff0c\u6bd5\u4e1a\u4e8e\u4e2d\u56fd\u79d1\u5b66\u9662\u5927\u8fde\u5316\u5b66\u7269\u7406\u7814\u7a76\u6240\uff0c\u5e08\u4ece\u674e\u707f\u9662\u58eb\uff0c\u56e2\u961f\u6210\u5458\u5305\u62ec\u56fd\u9645\u91cf\u5b50\u5206\u5b50\u79d1\u5b66\u9662\u9662\u58eb\uff0c\u56fd\u5bb6\u5916\u4e13\u5343\u4eba\u8ba1\u5212\u5b66\u8005\uff0cBuffalo\u5927\u5b66\u6559\u6388Michel Dupuis\u4ee5\u53ca\u82e5\u5e72\u535a\u58eb\u7855\u58eb\u7814\u7a76\u751f\u3002\u8be5\u56e2\u961f\u957f\u671f\u81f4\u529b\u4e8e\u534a\u5bfc\u4f53\u5149\u50ac\u5316\u7406\u8bba\u8ba1\u7b97\uff0c\u6ce8\u91cd\u4e8e\u7406\u8bba\u8ba1\u7b97\u4e0e\u5b9e\u9a8c\u76f8\u7ed3\u5408\u3002\u4e3b\u8981\u7814\u7a76\u65b9\u5411\u6709\uff1a1. \u534a\u5bfc\u4f53\u5149\u50ac\u5316\u5242\u4e2d\u7535\u8377\u5206\u79bb\u4f20\u8f93\u7684\u7406\u8bba\u8ba1\u7b97\u7814\u7a76(PCCP, 2015, 17, 23503-23510; JPCC, 2016, 120, 6930-6937; JMCA, 2018, 6, 3714-3723;JMCA, 2018, DOI: 10.1039\/C8TA09899A ). 2.\u534a\u5bfc\u4f53\u8868\u9762\u6c34\u6c27\u5316\u4ee5\u53caCO2<\/sub>\u8fd8\u539f\u7684\u7406\u8bba\u8ba1\u7b97\u7814\u7a76 (JMCA, 2015, 3, 10309-10319; Chemistry of Materials, 2018, 30, 7714-7726). 3. \u4f4e\u7ef4\u4f53\u7cfb\u9650\u57df\u50ac\u5316\u7814\u7a76\u3002
\n \u672c\u56e2\u961f\u4e0d\u4f46\u6ce8\u91cd\u7406\u8bba\u8ba1\u7b97\u65b9\u6cd5\u7684\u5e94\u7528\u4e0e\u5f00\u53d1\uff0c\u800c\u4e14\u5bc6\u5207\u4e0e\u5b9e\u9a8c\u7814\u7a76\u7ec4\u4fdd\u6301\u5408\u4f5c\u3002\u8fdb\u5165\u672c\u961f\u7684\u65e2\u53ef\u4ee5\u8fdb\u884c\u7406\u8bba\u8ba1\u7b97\u7684\u5b66\u4e60\uff0c\u4e5f\u53ef\u4ee5\u8fdb\u884c\u5b9e\u9a8c\u79d1\u5b66\u7684\u5b66\u4e60\uff0c\u8fd8\u53ef\u4ee5\u8fdb\u884c\u7406\u8bba\u8ba1\u7b97\u4e0e\u5b9e\u9a8c\u76f8\u7ed3\u5408\u7684\u5b66\u4e60\uff0c\u6b22\u8fce\u5177\u6709\u7269\u7406\u3001\u5316\u5b66\u3001\u6750\u6599\u7b49\u80cc\u666f\u7684\u540c\u5b66\u62a5\u8003\u56e2\u961f\u7814\u7a76\u751f\u3002<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8abc940504\u3010\u8096\u6770\u3011\u7f16\u8bd1\u6574\u7406\u3002<\/p>\n

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