{"id":115727,"date":"2017-12-09T06:30:14","date_gmt":"2017-12-08T22:30:14","guid":{"rendered":"\/\/m.iemloyee.com\/?p=115727"},"modified":"2017-12-05T22:03:59","modified_gmt":"2017-12-05T14:03:59","slug":"%e9%ba%bb%e7%9c%81%e7%90%86%e5%b7%a5%e5%ad%a6%e9%99%a2energy-environ-sci-ruo2%e5%82%ac%e5%8c%96oer%e7%9a%84%e6%9c%ba%e5%88%b6%e7%a0%94%e7%a9%b6","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=115727","title":{"rendered":"\u9ebb\u7701\u7406\u5de5\u5b66\u9662Energy Environ. Sci.: RuO2\u50ac\u5316OER\u7684\u673a\u5236\u7814\u7a76"},"content":{"rendered":"

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

\u91d1\u7ea2\u77f3\u578bRuO2<\/sub>\u5bf9\u6c34\u89e3\u8fc7\u7a0b\u4e2d\u7684\u6790\u6c27\u53cd\u5e94\uff08OER\uff09\u5177\u6709\u50ac\u5316\u6d3b\u6027\uff1b\u5e76\u4e14\u5728\u542b\u6c34\u7535\u89e3\u8d28\u4e2d\uff0cRuO2<\/sub>\u5177\u6709\u9ad8\u8d5d\u7535\u4f4d\uff0c\u4f7f\u5176\u6210\u4e3a\u7535\u5316\u5b66\u7535\u5bb9\u5668\u7684\u57fa\u51c6\u6750\u6599\u3002\u8981\u4e86\u89e3\u5176\u9ad8OER\u6d3b\u6027\u548c\u9ad8\u8d5d\u7535\u5bb9\u7684\u539f\u56e0\u5219\u9700\u8981\u4e86\u89e3\u6c34\u548cRuO2<\/sub>\u8868\u9762\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u5173\u7cfb\uff0c\u800c\u76ee\u524d\u5bf9\u4e8e\u76f8\u5173\u7684\u8868\u9762\u539f\u5b50\u7ed3\u6784\u548c\u5316\u5b66\u6027\u8d28\u77e5\u4e4b\u751a\u5c11\uff0c\u4e5f\u6ca1\u6709\u4efb\u4f55\u5b9e\u9a8c\u8bc1\u636e\u652f\u6301OER\u76f8\u5173\u7535\u4f4d\u7684\u8868\u9762\u7ed3\u6784\u3002<\/p>\n

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

\u8fd1\u65e5\uff0c\u9ebb\u7701\u7406\u5de5\u5b66\u9662<\/strong>Yang Shao-Horn<\/strong>\u6559\u6388<\/strong>\u7b49\u7814\u7a76\u4eba\u5458\u7ed3\u5408DFT\u7406\u8bba\u8ba1\u7b97\uff0c\u8bbe\u8ba1\u4e86\u72ec\u7279\u7684\u5b9e\u9a8c\u7814\u7a76\u4e86OER\u8868\u9762\u7684\u6d3b\u6027RuO2 <\/sub>(110)\uff0c\u5e76\u63d0\u51fa\u4e86\u4e0d\u540c\u4e8e\u4f20\u7edfOER\u673a\u5236\u7684OER\u53cd\u5e94\u8def\u5f84\u3002\u8be5\u7814\u7a76\u53d1\u8868\u4e8eEnergy & Environmental Science<\/strong>\uff0c\u9898\u4e3a\u201cTowards identifying the active sites on RuO2(110) in catalyzing oxygen evolution<\/strong>\u201d\u3002\u8be5\u9879\u5de5\u4f5c\u901a\u8fc7DFT\u8ba1\u7b97\u8868\u9762\u5438\u9644\u7269\u7684\u80fd\u91cf\uff0c\u5e76\u8f85\u52a9CTR\u6d4b\u91cf\u539f\u5b50\u7ed3\u6784\u7684\u7ec6\u5fae\u53d8\u5316\uff0c\u91c7\u7528\u8868\u9762X\u5c04\u7ebf\u6563\u5c04\u6216\u6676\u4f53\u622a\u65ad\u6746\uff08CTR\uff09\u5206\u6790\u6765\u6d4b\u91cf\u5355\u6676RuO2 <\/sub>(110)\u7684\u539f\u5b50\u7ed3\u6784\uff0c\u63ed\u793a\u4e86\u5355\u6676RuO2 <\/sub>(110)\u5982\u4f55\u4e0e\u6c34\u76f8\u4e92\u4f5c\u7528\u4ee5\u4ea7\u751f\u4e0d\u540c\u7684\u6c27\u5316\u5438\u9644\u7269\u8d28\u4ece\u800c\u5f71\u54cd\u5438\u9644\u7535\u4f4d\u3002\u7814\u7a76\u4eba\u5458\u5c06DFT\u80fd\u91cf\u4e0e\u8868\u9762\u7ed3\u6784\u76f8\u7ed3\u5408\uff0c\u4e3a\u6c27\u5316\u8fd8\u539f\u53cd\u5e94\u7684\u673a\u5236\u4ee5\u53caOER\u7684\u6d3b\u6027\u4f4d\u70b9\u63d0\u4f9b\u4e86\u65b0\u7684\u89c2\u70b9\uff0c\u4e3a\u589e\u5f3aOER\u7684\u7535\u5bb9\u548c\u50ac\u5316\u6d3b\u6027\u63d0\u4f9b\u4e86\u65b0\u7684\u673a\u4f1a\u3002<\/p>\n

\u00a0<\/strong>\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/strong><\/p>\n

\u00a0<\/strong>\u56fe1. RuO2<\/sub><\/strong>\u5faa\u73af\u4f0f\u5b89\u66f2\u7ebf\u548c\u6a21\u578b\u793a\u610f\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

\uff08A\uff0950 mV s-1<\/sup>\u7684\u626b\u63cf\u901f\u7387\u4e0b\uff0c\u5728Ar\u9971\u548c\u76840.1M HClO4<\/sub>\u6eb6\u6db2(~pH 1.2)\u4e2d\u6d4b\u91cf\u7684RuO2 <\/sub>(110)\u5355\u6676\u8868\u9762\u7684\u5faa\u73af\u4f0f\u5b89\u66f2\u7ebf\u30020.5 V\uff0c1.0 V\uff0c1.3 V\u548c1.5 VRHE<\/sub>\u7684\u5782\u76f4\u7ebf\u8868\u793a\u8fdb\u884c\u8868\u9762\u884d\u5c04\u6d4b\u91cf\u7684\u7535\u4f4d\u3002<\/p>\n

\uff08B\uff09\u7528\u4e8e\u62df\u5408 (110)\u8868\u9762\u7684\u6a21\u578b\u3002\u7c89\u7ea2\u8272\u548c\u7ea2\u8272\u7684\u7403\u4f53\u5206\u522b\u4ee3\u8868Ru\u548cO\u539f\u5b50\u3002\u201cadsorbed\u201d\uff0c\u201csurface\u201d\u548c\u201csub-surface\u201d\u4e2d\u7684\u6240\u6709\u539f\u5b50\u5141\u8bb8\u5728z\u65b9\u5411\u4e0a\u5f1b\u8c6b\uff0c\u5bf9\u4e8e\u201csub-surface\u201d\u5c42\u539f\u5b50\u7684\u7ea6\u675f\u66f4\u4e25\u683c\u3002\u201cbulk\u201d\u548c\u201csub-surface\u201d\u5c42z\u65b9\u5411\u7684\u6676\u683c\u53c2\u6570\u4e5f\u53ef\u4ee5\u5f1b\u8c6b\u3002<\/p>\n

\uff08C\uff09\u4e09\u7535\u6781X\u5c04\u7ebf\u7535\u5316\u5b66\u7535\u6c60\u793a\u610f\u56fe\u548cX\u5c04\u7ebf\u6563\u5c04\u51e0\u4f55\u7ed3\u6784\u7684\u793a\u610f\u56fe\u3002<\/p>\n

\u56fe2. \u7535\u52bf\u548c\u7ed3\u6784\u4fe1\u606f<\/strong><\/p>\n

\"\"<\/p>\n

\uff08A\uff09(01L)\uff08B\uff09(10L)\u548c\uff08C\uff09(00L)\u68d2\u5728\u56db\u4e2a\u4e0d\u540c\u7684\u7535\u52bf\uff1a0.5 VRHE<\/sub>\uff0c1.0 VRHE<\/sub>\uff0c1.3 VRHE<\/sub>\u548c1.5 VRHE<\/sub>\u4e0b\u7684\u6d4b\u91cf\u7ed3\u679c\u3002\u5b9e\u9a8c\u6d4b\u91cf\u7684\u5f3a\u5ea6\u663e\u793a\u4e3a\u7a7a\u5fc3\u5706\u70b9\uff0c\u76f8\u5e94\u989c\u8272\u7684\u5b9e\u7ebf\u4e3a\u62df\u5408\u8fc7\u7a0b\u7684\u6700\u4f73\u62df\u5408\u7ed3\u679c\u3002<\/p>\n

\uff08D\uff090.5 VRHE<\/sub>\uff0c\uff08E\uff091.0 VRHE<\/sub>\uff0c\uff08F\uff091.3 VRHE<\/sub>\u548c\uff08G\uff091.5 VRHE<\/sub>\u4e3a\u6700\u4f73\u62df\u5408\u7ed3\u6784\u7684\u7403\u6746\u6a21\u578b\u5f97\u5230\u7684\u6676\u4f53\u622a\u65ad\u6746\u6570\u636e\u3002\u952e\u957f\u7684\u6700\u5927\u5b9e\u9a8c\u4e0d\u786e\u5b9a\u5ea6\u4e3a0.06\uff0c\u6bcf\u4e2a\u952e\u957f\u7684\u8be6\u7ec6\u4e0d\u786e\u5b9a\u5ea6\u5728\u56feS12\uff08ESI\u2020\uff09\u4e2d\u3002<\/p>\n

\uff08H\uff090.5 VRHE<\/sub>\u548c\uff08I\uff091.0 VRHE<\/sub>\u662f\u901a\u8fc7DFT\u8ba1\u7b97\u83b7\u5f97\u6700\u7a33\u5b9a\u7684\u5438\u9644\u6784\u578b\u3002<\/p>\n

\uff08J\uff091.3 VRHE<\/sub>\u548c\uff08K\uff091.5 VRHE<\/sub>\u4e0b\u7684\u7ed3\u6784\u4fe1\u606f\u3002<\/p>\n

\u7c89\u7ea2\u8272\u3001\u7ea2\u8272\u548c\u84dd\u8272\u7403\u5206\u522b\u4ee3\u8868Ru\u3001O\u548cH\u539f\u5b50\uff0c\u4e14\u6807\u8bb0\u51faRu\u8868\u9762\u548c\u88ab\u5438\u9644\u7684O\u4e4b\u95f4\u7684\u952e\u957f\u3002<\/p>\n

\u56fe3. \u5faa\u73af\u4f0f\u5b89\u66f2\u7ebf\u4e0e<\/strong>DFT<\/strong>\u6784\u578b\u793a\u610f\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

\uff08\u4e0a\u56fe\uff09\u572850 mV s-1<\/sup>\u7684\u626b\u63cf\u901f\u7387\u4e0b\u6d4b\u91cf\u5f97\u5230\u7684Ar\u9971\u548c\u76840.1M HClO4<\/sub>\u6eb6\u6db2(~pH 1.2)\u4e2d\u7684RuO2 <\/sub>(110)\u5355\u6676\u8868\u9762\u7684\u5faa\u73af\u4f0f\u5b89\u56fe\u30020.5 V\uff0c1.0 V\uff0c1.3 V\u548c1.5 VRHE<\/sub>\u5904\u7684\u5782\u76f4\u7ebf\u8868\u793a\u8fdb\u884c\u8868\u9762\u884d\u5c04\u6d4b\u91cf\u7684\u7535\u4f4d\u3002<\/p>\n

\uff08\u4e0b\u56fe\uff09DFT\u8ba1\u7b97\u5f97\u5230\u7684\u56fe\uff0c\u663e\u793a\u4e86\u5728\u4e0d\u540c\u65bd\u52a0\u7684\u7535\u5316\u5b66\u52bf\u4e0b\u6700\u7a33\u5b9a\u7684\u5438\u9644\u7269\u6784\u578b\u7684\u76f8\u5bf9\u5409\u5e03\u65af\u5438\u9644\u80fd\u3002\u5728\u7279\u5b9a\u7535\u4f4d\u4e0b\u51fa\u73b0\u7684\u7ed3\u6784\u662f\u5728\u8be5\u7535\u4f4d\u4e0b\u5177\u6709\u6700\u4f4e\u81ea\u7531\u80fd\u7684\u7ed3\u6784\uff0c\u5e76\u4e14\u4ece\u4e00\u4e2a\u7a33\u5b9a\u7ed3\u6784\u5230\u53e6\u4e00\u4e2a\uff08\u7531\u4e24\u6761\u7ebf\u7684\u4ea4\u70b9\u63cf\u7ed8\uff09\u7684\u8fc7\u6e21\u5bf9\u5e94\u4e8e\u5b9e\u9a8c\u89c2\u5bdf\u5230\u7684\u6c27\u5316\u8fd8\u539f\u8fc7\u6e21\u3002<\/p>\n

\u4e0a\u56fe\u548c\u4e0b\u56fe\u7684x\u8f74\u5206\u522b\u663e\u793a\u4e86\u5faa\u73af\u4f0f\u5b89\u66f2\u7ebf\uff08\u9ed1\u8272\uff09\u7684\u5e94\u7528\u7535\u4f4d\u548c\u8ba1\u7b97\u7684DFT\u7535\u4f4d\u4e0eRHE\uff08VDFT-RHE<\/sub>\uff09\u7684\u5173\u7cfb\u3002\u6bcf\u4e2a\u7535\u538b\u4e0b\u6700\u7a33\u5b9a\u7684\u6676\u9762\u4ee5\u7c97\u7ebf\u663e\u793a\uff0c\u5176\u6784\u578b\u4e0e\u6240\u6807\u6ce8\u7684\u7ebf\u76f8\u5bf9\u5e94\u3002\u7c89\u7ea2\u8272\uff0c\u7ea2\u8272\u548c\u84dd\u8272\u7403\u5206\u522b\u4ee3\u8868Ru\uff0cO\u548cH\u539f\u5b50\uff0c\u6c22\u952e\u5728\u76f8\u5e94\u5904\u7528\u84dd\u8272\u865a\u7ebf\u753b\u51fa\u3002<\/p>\n

\u56fe4. \u57fa\u4e8e<\/strong>DFT<\/strong>\u8ba1\u7b97\u7684<\/strong>OER<\/strong>\u673a\u5236<\/strong><\/p>\n

\"\"<\/p>\n

1.5 VDFT-RHE<\/sub>\u4e0b\u7684\u81ea\u7531\u80fd\u56fe\u7ed9\u51fa\u516d\u79cd\u53ef\u80fd\u7684\u4e2d\u95f4\u4f53\u3002\u865a\u7ebf\u8868\u793a-OO\u5f62\u6210\u6240\u9700\u7684\u4e0d\u7a33\u5b9a\u7684\u3001-OOH\u524d\u4f53\u3002\u7c89\u7ea2\u8272\uff0c\u7ea2\u8272\u548c\u84dd\u8272\u7403\u5206\u522b\u4ee3\u8868Ru\uff0cO\u548cH\u539f\u5b50\u3002\u6c22\u952e\u5728\u76f8\u5e94\u5904\u7528\u84dd\u8272\u865a\u7ebf\u6807\u51fa\u3002<\/p>\n

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

\u8be5\u5de5\u4f5c\u5c06\u539f\u4f4d\u8868\u9762\u884d\u5c04\u6d4b\u91cf\u4e0eDFT\u8ba1\u7b97\u76f8\u7ed3\u5408\uff0c\u7814\u7a76\u4e86\u5355\u6676RuO2<\/sub>(110)\u7684\u8868\u9762\u539f\u5b50\u7ed3\u6784\u53d8\u5316\u4e0e\u7535\u538b\u7684\u51fd\u6570\u5173\u7cfb\uff0c\u52a0\u6df1\u4e86\u5bf9\u4ece\u7279\u9ad8\u538b\u73af\u5883\u5230\u7535\u5316\u5b66\u7cfb\u7edf\u7684RuO2<\/sub>\u8868\u9762\u5316\u5b66\u7684\u4e86\u89e3\u3002\u8fd9\u9879\u7814\u7a76\u8868\u660e\u539f\u4f4d\u8868\u9762\u6563\u5c04\u6280\u672f\u7684\u8fdb\u6b65\uff0c\u4e0e\u7406\u8bba\u8ba1\u7b97\u7ed3\u5408\u53ef\u4ee5\u589e\u5f3a\u5bf9\u8868\u9762\u7535\u5316\u5b66\u8fc7\u7a0b\u7684\u4e86\u89e3\uff0c\u8d85\u8d8a\u4e86\u5bf9\u8d35\u91d1\u5c5e\u8868\u9762\u91d1\u5c5e\u6c27\u5316\u7269\u7684\u4f20\u7edf\u7814\u7a76\u3002\u5728\u5bf9\u6c27\u5316\u8fd8\u539f\u8fc7\u7a0b\u7684\u6df1\u5165\u4e86\u89e3\u8fc7\u7a0b\u4e2d\uff0c\u4f7f\u7528\u6a21\u578b\u6765\u89e3\u91ca\u5355\u6676\u8868\u9762\u7684\u7ed3\u6784\u8f6c\u53d8\u662f\u4e00\u4e2a\u5f3a\u5927\u7684\u5de5\u5177\uff0c\u6709\u52a9\u4e8e\u5c06\u5438\u9644\u80fd\u4e0eOER\u52a8\u529b\u5b66\u8054\u7cfb\u8d77\u6765\u3002\u5c3d\u7ba1\u76ee\u524d\u91c7\u7528\u7684\u8868\u9762\u884d\u5c04\u548c\u7406\u8bba\u65b9\u6cd5\u4ec5\u9002\u7528\u4e8e\u6a21\u62df\u660e\u786e\u754c\u5b9a\u7684\u8868\u9762\uff0c\u4f46\u53ef\u6307\u5bfc\u5bfb\u627e\u6d3b\u6027\u4e14\u5177\u6709\u6210\u672c\u6548\u76ca\u7684\u50ac\u5316\u5242\u3001\u52a0\u6df1\u5bf9\u6d3b\u6027\u4f4d\u70b9\u548c\u53cd\u5e94\u673a\u7406\u7684\u7406\u89e3\uff0c\u8fd9\u4e3a\u6539\u8fdb\u50ac\u5316\u5242\u7684\u8bbe\u8ba1\u94fa\u5e73\u4e86\u9053\u8def\u3002\u56e0\u6b64\uff0c\u6b64\u9879\u5de5\u4f5c\u901a\u8fc7\u8c03\u6574\u5173\u952e\u4e2d\u95f4\u4f53\u7684\u6d3b\u6027\u4f4d\u70b9\u5bc6\u5ea6\u548c\u5438\u9644\u80fd\uff0c\u4f7f\u5f97\u5728RuO2<\/sub>\u4f20\u7edf\u7814\u7a76\u4e4b\u5916\u7684OER\u50ac\u5316\u5242\u7684\u5408\u7406\u8bbe\u8ba1\u6210\u4e3a\u53ef\u80fd\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1a <\/strong>Towards identifying the active sites on RuO2<\/sub>(110) in catalyzing oxygen evolution <\/a>\u00a0<\/strong>(Energy & Environmental Science, 2017, DOI: 10.1039\/C7EE02307C)<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u8ba1\u7b97\u6750\u6599\u7ec4Annay\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\u3002<\/p>\n

\u6750\u6599\u725b\u7f51\u4e13\u6ce8\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u53ca\u884c\u4e1a\u8fdb\u5c55\uff0c\u8fd9\u91cc\u6c47\u96c6\u4e86\u5404\u5927\u9ad8\u6821\u7855\u535a\u751f\u3001\u4e00\u7ebf\u79d1\u7814\u4eba\u5458\u4ee5\u53ca\u884c\u4e1a\u4ece\u4e1a\u8005\uff0c\u5982\u679c\u60a8\u5bf9\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u8fdb\u5c55\uff0c\u89e3\u8bfb\u9ad8\u6c34\u5e73\u6587\u7ae0\u6216\u662f\u8bc4\u8ff0\u884c\u4e1a\u6709\u5174\u8da3\uff0c\u70b9\u6211\u52a0\u5165\u7f16\u8f91\u90e8\u5927\u5bb6\u5ead<\/a>\u3002<\/p>\n

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