{"id":161364,"date":"2018-12-09T06:46:44","date_gmt":"2018-12-08T22:46:44","guid":{"rendered":"\/\/m.iemloyee.com\/?p=161364"},"modified":"2018-12-08T20:48:09","modified_gmt":"2018-12-08T12:48:09","slug":"acs-catal-%e4%bb%8edft-u%e7%90%86%e8%ae%ba%e8%ae%a1%e7%ae%97%e8%a7%86%e8%a7%92%e8%ae%a8%e8%ae%ba%e8%a1%a8%e9%9d%a2%e6%9c%ab%e7%ab%af%e5%92%8c%e7%bb%84%e5%88%86%e8%b0%83%e6%8e%a7%e5%af%b9%e6%b0%a7","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=161364","title":{"rendered":"ACS Catal. : \u4eceDFT + U\u7406\u8bba\u8ba1\u7b97\u89c6\u89d2\u8ba8\u8bba\u8868\u9762\u672b\u7aef\u548c\u7ec4\u5206\u8c03\u63a7\u5bf9\u6c27\u5316\u6c34\u6d3b\u6027\u7684\u5f71\u54cd"},"content":{"rendered":"

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

\u5728\u8fc7\u6e21\u91d1\u5c5e\u6c27\u5316\u7269(TMO)\u5c16\u6676\u77f3\u94c1\u6c27\u4f53\u4e2d\uff0cMFe2<\/sub>O4<\/sub>(M\u4ee3\u8868\u8fc7\u6e21\u91d1\u5c5e\u79bb\u5b50)\u7531\u4e8e\u5176\u9ad8\u8868\u9762\u53cd\u5e94\u6027\u3001\u5408\u9002\u7684\u95f4\u9699\u5c3a\u5bf8\u4ee5\u53ca\u53ef\u5b9e\u73b0\u7684\u4e0d\u540c\u9633\u79bb\u5b50\u914d\u4f4d\u548c\u591a\u79cd\u6c27\u5316\u6001\u800c\u6210\u4e3a\u50ac\u5316\u7684\u7814\u7a76\u7126\u70b9\u3002\u81ea20\u4e16\u7eaa70\u5e74\u4ee3\u4ee5\u6765\uff0c\u7814\u7a76\u4eba\u5458\u5df2\u5c06\u4e0d\u540c\u7684\u94c1\u6c27\u4f53\u7535\u6781\u5e94\u7528\u4e8e\u5149\u7535\u5316\u5b66\u7535\u6c60(PEC)\uff0c\u5305\u62ecZnFe2<\/sub>O4<\/sub>\u3001ZnTix<\/sub>Fe2-x<\/sub>O4<\/sub>\u3001CoFe2<\/sub>O4<\/sub>\u548cNiFe2<\/sub>O4<\/sub>\u7b49\u3002\u9633\u79bb\u5b50\u63ba\u6742\u6613\u4e8e\u8c03\u8282\u6750\u6599\u7684\u7535\u5bfc\u7387\u3001\u50ac\u5316\u6d3b\u6027\u548c\u6c27\u5316\u8fd8\u539f\u5316\u5b66\u3002\u5927\u591a\u6570\u65e9\u671f\u5de5\u4f5c\u96c6\u4e2d\u5728\u786e\u5b9a\u4ef7\u5e26\u548c\u5bfc\u5e26\u4ee5\u53ca\u5e73\u5e26\u52bf\u7684\u4f4d\u7f6e\u3002\u5148\u524d\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u7684\u7406\u8bba\u7814\u7a76\u4ece\u539f\u5b50\u7ea7\u5c42\u9762\u52a0\u6df1\u4e86\u5bf9\u6750\u6599\u6027\u8d28\u7684\u4e86\u89e3\uff0c\u5305\u62ec\u4e0d\u540c\u5757\u72b6\u94c1\u6c27\u4f53MFe2<\/sub>O4<\/sub>(M =Co, Ca, Ni, Mg, Zn, Cu)\u7684\u7535\u5b50\u7ed3\u6784\u4ee5\u53ca\u78c1\u6027\u3002\u6b64\u5916\uff0c\u7814\u7a76\u4eba\u5458\u5df2\u5bf9\u5c16\u6676\u77f3\u8868\u9762\u4e0a\u7684\u8868\u9762\u7ec8\u6b62\u539f\u5b50\u548c\u6c34\u7684\u5438\u9644\u8fdb\u884c\u4e86\u7814\u7a76\uff0c\u800c\u5173\u4e8eOER\u8fc7\u7a0b\u7684\u7814\u7a76\u76f8\u5bf9\u8f83\u5c11\u3002<\/p>\n

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

\u8fd1\u65e5\uff0c\u5fb7\u56fd\u675c\u4f0a\u65af\u5821-\u827e\u68ee\u5927\u5b66Rossitza Pentcheva\u6559\u6388(\u901a\u8baf\u4f5c\u8005)\u7b49<\/strong>\u4f7f\u7528DFT + U\u8ba1\u7b97\u63a2\u7d22\u4e86\u8868\u9762\u7ec8\u6b62\u539f\u5b50\u548c\u9633\u79bb\u5b50\u53d6\u4ee3\u5bf9Cox<\/sub>Ni1-x<\/sub>Fe2<\/sub>O4<\/sub>(001)\u8868\u9762(x = 0.0,0.5,1.0)\u9633\u6781\u6750\u6599\u6c27\u6790\u51fa\u53cd\u5e94(OER)\u6027\u80fd\u7684\u5f71\u54cd\uff0c\u5e76\u5728ACS Catal.<\/strong>\u4e0a\u53d1\u8868\u4e86\u9898\u4e3a\u201cSurface Termination and Composition Control of Activity of the Cox<\/sub>Ni1-x<\/sub>Fe2<\/sub>O4<\/sub>(001) Surface for Water Oxidation: Insights from DFT+U Calculations<\/strong>\u201d\u7684\u7814\u7a76\u8bba\u6587\u3002\u4f5c\u8005\u5728\u4e09\u5904\u672b\u7aef\u7814\u7a76\u4e86\u4e0d\u540c\u7684\u53cd\u5e94\u4f4d\u70b9(Fe,Co,Ni\u548c\u6c27\u7a7a\u4f4d)\uff1a\u516b\u9762\u4f53\u914d\u4f4dCo\/Ni\u7684B\u5c42\u4ee5\u53ca\u53e6\u5916\u7684\u534a\/\u5168\u5355\u5c42Fe(\u5206\u522b\u8bb0\u4e3a0.5A\u548cA\u5c42)\u3002\u5bf9\u4e8e\u5927\u591a\u6570\u53cd\u5e94\u4f4d\u70b9\uff0c\u7b49\u6d53\u5ea6\u7684Co\u548cNi(x = 0.5)\u964d\u4f4e\u4e86\u672b\u7aef\u7684\u8fc7\u7535\u52bf\u3002\u8868\u9762\u94b4\u9633\u79bb\u5b50\u4e3a\u6d3b\u6027\u4f4d\u70b9\uff0c\u800c\u5728A\u5c42\u672b\u7aef\u7684(x = 0.5)\u5177\u6709\u7406\u8bba\u4e0a\u7684\u6700\u4f4e\u8fc7\u7535\u52bf\uff0c\u4e3a0.26 V\u3002\u9644\u52a0\u94c1\u5c42\u5bf9\u6d3b\u6027\u4f4d\u70b9\u4fee\u9970\u5177\u67092\u500d\u7684\u5f71\u54cd\uff1a\u7535\u5b50\u7279\u6027\u548c\u81ea\u65cb\u5bc6\u5ea6\u7684\u5206\u6790\u8868\u660e\uff0c\u9644\u52a0\u7684Fe\u5c42\u5728A\u5c42\u672b\u7aef\u5904\u7a33\u5b9a\u4e86Co\u548cNi\u7684+2\u4ef7\u7684\u7c7b\u4f53\u76f8\u6c27\u5316\u6001\uff0c\u800c\u5728B\u5c42\u672b\u7aef\u65f6\u5219\u88ab\u6c27\u5316\u62103+\u4ef7\u3002\u6b64\u5916\uff0c\u4e0d\u5bfb\u5e38\u7684\u5f1b\u8c6b\u6a21\u5f0f\u80fd\u591f\u4f7fOOH\u4e2d\u95f4\u4f53\u4e0e\u80fd\u591f\u964d\u4f4e\u9650\u901f\u6b65\u9aa4\u53cd\u5e94\u81ea\u7531\u80fd\u7684\u76f8\u90bb\u8868\u9762\u6c27\u5f62\u6210\u6c22\u952e\u3002\u8be5\u5de5\u4f5c\u4e3a\u9009\u62e9\u6027\u8868\u9762\u4fee\u9970\u5982\u4f55\u663e\u8457\u63d0\u5347OER\u6027\u80fd\u63d0\u4f9b\u4e86\u53c2\u8003\u3002<\/p>\n

\u3010\u56fe\u6587\u7b80\u4ecb\u3011<\/strong>
\n \u56fe1 Co0.5<\/sub>Ni0.5<\/sub>Fe2<\/sub>O4<\/sub> (001)\u4e09\u79cd\u672b\u7aef\u7684\u5f1b\u8c6b\u7ed3\u6784<\/strong><\/p>\n

\"\"<\/p>\n

a) Co0.5<\/sub>Ni0.5<\/sub>Fe2<\/sub>O4<\/sub>(001)\u8868\u9762B\u5c42\u7684\u4fa7\u89c6\u56fe\u548c\u4fef\u89c6\u56fe\uff1b
\n b) Co0.5<\/sub>Ni0.5<\/sub>Fe2<\/sub>O4<\/sub>(001)\u8868\u97620.5A\u5c42\u7684\u4fa7\u89c6\u56fe\u548c\u4fef\u89c6\u56fe\uff1b
\n c) Co0.5<\/sub>Ni0.5<\/sub>Fe2<\/sub>O4<\/sub>(001)\u8868\u9762A\u5c42\u7684\u4fa7\u89c6\u56fe\u548c\u4fef\u89c6\u56fe\u3002<\/p>\n

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\"\"<\/p>\n

(001)\u548c(111)\u8868\u9762\u53d6\u5411Cox<\/sub>Ni1-x<\/sub>Fe2<\/sub>O4<\/sub>\u7684\u8868\u9762\u76f8\u56fe(x = 1.0,0.5\u548c0.0)\uff0c\u663e\u793a\u51fa\u4e0d\u540c\u672b\u7aef\u7a33\u5b9a\u6027\u968f\u6c27\u5316\u5b66\u52bf\u5728\u5bcc\u6c27\u548c\u8d2b\u6c27\u6781\u9650\u7684\u53d8\u5316\uff0c\u4ee51\/2 EO2<\/sub>\u4e3a\u96f6\u57fa\u51c6\u3002<\/p>\n

\u56fe3 B\u5c42\u548cA\u5c42\u672b\u7aef\u7684Co0.5<\/sub>Ni0.5<\/sub>Fe2<\/sub>O4<\/sub> (001)\u7684\u8868\u9762Pourbaix\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

B\u5c42(\u5de6)\u548cA\u5c42(\u53f3)\u672b\u7aef\u7684Co0.5<\/sub>Ni0.5<\/sub>Fe2<\/sub>O4<\/sub> (001)\u7684\u8868\u9762Pourbaix\u56fe\u3002\u865a\u7ebf\u8868\u793a\u53ef\u9006\u6c22\u7535\u6781(RHE)\u548cH2<\/sub>O\/O2<\/sub>\u5e73\u8861\u3002\u4e3a\u4e86\u6bd4\u8f83\uff0c\u5177\u6709Co\u6d3b\u6027\u4f4d\u70b9\u7684\u539f\u59cbA\u548cB\u7ec8\u7aef\u7684\u8fc7\u7535\u52bf\u968fpH\u7684\u53d8\u5316\u4ee5\u9ed1\u7ebf\u6807\u8bb0\u3002<\/p>\n

\u56fe4 \u4e2d\u95f4\u4f53\u7d2f\u79ef\u81ea\u7531\u80fd\u548cCo0.5<\/sub>Ni0.5<\/sub>Fe2<\/sub>O4<\/sub> (001)\u53cd\u5e94\u4f4d\u70b9\u7684\u8fc7\u7535\u52bf<\/strong><\/p>\n

\"\"<\/p>\n

B\u5c42(\u5de6)\u548cA\u5c42(\u53f3)\u672b\u7aef\u7684\u4e2d\u95f4\u4f53\u7d2f\u79ef\u81ea\u7531\u80fd\u03a3\u0394Gi<\/sub>\u4ee5\u53ca\u7528\u4e8e\u6df7\u5408\u6c27\u5316\u7269\u7684\u76f8\u5e94\u4e2d\u95f4\u4f53\u7ed3\u6784\u7684\u4fa7\u89c6\u56fe\uff0c\u4e2d\u95f4\u6b65\u9aa41-4\u4ee5\u5176\u4ea7\u7269*OH,*O,* OOH\u548c*()\u8868\u793a\u3002<\/p>\n

\u56fe5 (001)\u548c(111)\u8868\u9762\u4e0d\u540c\u53cd\u5e94\u4f4d\u70b9\u548c\u672b\u7aef\u7684*OOH\u548c*OH\u7ed3\u5408\u80fd\u4e4b\u95f4\u7684\u6bd4\u4f8b\u5173\u7cfb<\/strong><\/p>\n

\"\"<\/p>\n

(001)\u548c(111)\u8868\u9762\u4e0d\u540c\u53cd\u5e94\u4f4d\u70b9\u548c\u672b\u7aef\u7684*OOH\u548c*OH\u7ed3\u5408\u80fd\u4e4b\u95f4\u7684\u6bd4\u4f8b\u5173\u7cfb\uff0c\u9ec4\u8272\u548c\u7d2b\u8272\u533a\u57df\u4e3a\u7ebf\u6027\u62df\u5408\u00b10.2\u548c\u00b10.4\u7684\u504f\u5dee\u8303\u56f4\u3002<\/p>\n

\u56fe6 \u8fc7\u7535\u52bf\u968f\u0394G*O<\/sub>B<\/sup>\u548c\u0394G*OH<\/sub>B<\/sup>\u4e4b\u5dee\u7684\u53d8\u5316<\/strong><\/p>\n

\"\"<\/p>\n

Cox<\/sub>Ni1-x<\/sub>Fe2<\/sub>O4<\/sub>(001)\u548c(111)\u8868\u9762\u4e0d\u540c\u53cd\u5e94\u4f4d\u70b9\u548c\u672b\u7aef\u7684\u8fc7\u7535\u52bf\u968f\u0394G*O<\/sub>B<\/sup>-\u0394G*OH<\/sub>B<\/sup>\u4e4b\u5dee\u7684\u53d8\u5316\u3002<\/p>\n

\u56fe7 \u8868\u9762\u9633\u79bb\u5b50\u7684\u6c27\u5316\u6001\u53ca\u5176\u5728OER\u4e2d\u7684\u53d8\u5316<\/strong><\/p>\n

\"\"<\/p>\n

Co0.5<\/sub>Ni0.5<\/sub>Fe2<\/sub>O4<\/sub>(001)\u8868\u9762Co\u53cd\u5e94\u90e8\u4f4d\u5728\u6e05\u6d01\u548c1\/3 *O\u548c2\/3 *OH\u9884\u8986\u76d6\u7684B\u5c42(\u5de6\u4e24\u5217)\u548c\u6e05\u6d01\u548c\u6c27\u5316\u7684A\u5c42(\u53f3\u4e24\u5217)\u672b\u7aef\u81ea\u65cb\u5bc6\u5ea6\u7684\u4fa7\u89c6\u56fe\u3002<\/p>\n

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

\u7efc\u4e0a\u6240\u8ff0\uff0c\u8be5\u5de5\u4f5c\u9610\u660e\u4e86\u8868\u9762\u53d6\u5411\u3001\u7ec8\u6b62\u548c\u6d3b\u6027\u4f4d\u70b9\u7684\u590d\u6742\u76f8\u4e92\u4f5c\u7528\uff0c\u5e76\u4e3a\u4f18\u5316OER\u7684\u9633\u6781\u6750\u6599\u63d0\u4f9b\u4e86\u53c2\u8003\u3002\u7279\u522b\u5730\uff0c\u989d\u5916\u7684Fe\u5355\u5c42\u5bfc\u81f4\u6d3b\u6027\u4f4d\u70b9\u5904\u7684\u6c27\u5316\u6001\u548c\u952e\u5408\u673a\u5236\u7684\u53ef\u63a7\u8c03\u8282\uff0c\u662f\u6709\u671b\u6539\u5584\u5c16\u6676\u77f3\u50ac\u5316\u5242\u6027\u80fd\u7684\u7b56\u7565\u4e4b\u4e00\u3002\u9664\u8be5\u5de5\u4f5c\u5c55\u793a\u7684\u7ed3\u679c\u5916\uff0c\u5728\u672a\u6765\u7684\u7814\u7a76\u4e2d\u8fd8\u9700\u8981\u89e3\u51b3\u5176\u4ed6\u53ef\u80fd\u7684\u673a\u7406\u3001\u6d3b\u5316\u52bf\u5792\u3001\u9633\u79bb\u5b50\u987a\u5e8f\u548c\u6eb6\u5242\u5316\u7684\u5f71\u54cd\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1aSurface Termination and Composition Control of Activity of the Cox<\/sub>Ni1-x<\/sub>Fe2<\/sub>O4<\/sub>(001) Surface for Water Oxidation: Insights from DFT+U Calculations <\/a><\/strong>(ACS Catal.<\/strong>, 2018, DOI: 10.1021\/acscatal.8b00574)<\/p>\n

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

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaorenvip\u3002<\/strong><\/p>\n

\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

\u3010\u5f15\u8a00\u3011 \u5728\u8fc7\u6e21\u91d1\u5c5e\u6c27\u5316\u7269(TMO)\u5c16\u6676\u77f3\u94c1\u6c27\u4f53\u4e2d\uff0cMFe2O4(M\u4ee3\u8868\u8fc7\u6e21\u91d1\u5c5e\u79bb\u5b50)\u7531\u4e8e\u5176\u9ad8\u8868\u9762\u53cd\u5e94\u6027\u3001\u5408\u9002\u7684\u95f4\u9699\u5c3a\u5bf8\u4ee5\u53ca\u53ef\u5b9e\u73b0\u7684\u4e0d\u540c\u9633\u79bb\u5b50\u914d\u4f4d\u548c\u591a\u79cd\u6c27\u5316\u6001\u800c…<\/p>\n","protected":false},"author":4931,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[2655,3503,3755],"class_list":["post-161364","post","type-post","status-publish","format-standard","hentry","category-jiedu","tag-oer","tag-3503","tag-3755"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/161364"}],"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\/4931"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=161364"}],"version-history":[{"count":3,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/161364\/revisions"}],"predecessor-version":[{"id":161464,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/161364\/revisions\/161464"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=161364"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=161364"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=161364"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}