{"id":169572,"date":"2019-03-14T06:30:22","date_gmt":"2019-03-13T22:30:22","guid":{"rendered":"\/\/m.iemloyee.com\/?p=169572"},"modified":"2019-03-13T17:38:38","modified_gmt":"2019-03-13T09:38:38","slug":"%e8%b5%b5%e6%99%af%e7%a5%a5%e8%af%be%e9%a2%98%e7%bb%84jmca-%e7%a1%bc-%e9%97%b4%e9%9a%99%e6%8e%ba%e6%9d%82c2n%e7%94%a8%e4%ba%8e%e5%9b%ba%e6%b0%ae%e7%9a%84%e6%97%a0%e9%87%91%e5%b1%9e%e7%94%b5","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=169572","title":{"rendered":"\u8d75\u666f\u7965\u8bfe\u9898\u7ec4JMCA:\u00a0\u787c-\u95f4\u9699\u63ba\u6742C2N\u7528\u4e8e\u56fa\u6c2e\u7684\u65e0\u91d1\u5c5e\u7535\u50ac\u5316\u5242\u7684\u7406\u8bba\u7814\u7a76"},"content":{"rendered":"

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

\u65e5\u524d\uff0c\u54c8\u5c14\u6ee8\u5e08\u8303\u5927\u5b66\u8d75\u666f\u7965\u8bfe\u9898\u7ec4<\/strong>\u7684\u7855\u58eb\u7814\u7a76\u751f\u7eaa\u723d\u3001\u738b\u949f\u7eed\u5728Journal of Materials Chemistry A\u00a0\u4e0a\u5728\u7ebf\u520a\u53d1\u4e86\u9898\u4e3a[A boron-interstitial doped C2<\/sub>N layer as a metal-free electrocatalyst for N2<\/sub>\u00a0fixation: a computational study]\u7684\u6587\u7ae0\uff08DOI: 10.1039\/C8TA10497B\uff09\u3002\u6587\u7ae0\u62a5\u9053\u4e86\u4e00\u79cd\u5b9e\u9a8c\u4e0a\u53ef\u884c\u7684\u7528\u4e8eN2<\/sub>\u56fa\u5b9a\u548cNH3<\/sub>\u8fd8\u539f\u7684\u65e0\u91d1\u5c5e\u7535\u50ac\u5316\u5242—\u00a0Bint <\/sub>-doped\u00a0C2<\/sub>N\u3002\u7b2c\u4e00\u4f5c\u8005\uff1a<\/b><\/strong>\u7eaa\u723d<\/b><\/strong>\u7855\u58eb\u7814\u7a76\u751f \u738b\u949f\u7eed<\/b><\/strong>\u7855\u58eb\u7814\u7a76\u751f<\/b><\/strong>\uff1b<\/b><\/strong>\u901a\u8baf\u4f5c\u8005\uff1a\u8d75\u666f\u7965\u6559\u6388<\/b><\/strong><\/p>\n

\"\"<\/p>\n

DOI: 10.1039\/C8TA10497B<\/p>\n

\u6587\u7ae0\u4eae\u70b9<\/b><\/strong><\/p>\n

\u76ee\u524d\u5728\u5b9e\u9a8c\u548c\u7406\u8bba\u4e0a\u6709\u5f88\u591a\u57fa\u4e8e\u8fc7\u6e21\u91d1\u5c5e\u7684\u7535\u50ac\u5316\u5242\u7528\u4e8eNRR,\u800c\u5173\u4e8e\u65e0\u91d1\u5c5e\u7535\u50ac\u5316\u5242\u5728NRR\u4e2d\u7684\u5e94\u7528\u7684\u62a5\u9053\u5f88\u5c11\u3002\u672c\u6587\u901a\u8fc7\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7814\u7a76\u65b9\u6cd5\uff0c\u63a2\u7d22\u4e86\u65e0\u91d1\u5c5e\u7535\u50ac\u5316\u5242B-doped C2<\/sub>N\u7ed3\u6784\u7279\u5f81\u3001NRR\u673a\u5236\u548c\u826f\u597d\u50ac\u5316\u6d3b\u6027\uff0c\u4e14\u5177\u6709\u76f8\u5f53\u4f4e\u7684\u9650\u5236\u7535\u4f4d\uff08-0.15V\uff09\u3002<\/p>\n

\u5b9e\u9a8c\u4e0a\u5df2\u6210\u529f\u5408\u6210\u00a0S-doped\u00a0C2<\/sub>N\uff08-6.75\u548c0.85 eV\uff09\uff0c\u800c\u5230\u76ee\u524d\u4e3a\u6b62\u8fd8\u6ca1\u6709\u5173\u4e8eB-doped\u00a0C2<\/sub>N\u5408\u6210\u7684\u5b9e\u9a8c\u62a5\u544a\u3002\u672c\u6587\u8ba1\u7b97\u7684\u00a0Bint<\/sub>\u7684\u5185\u805a\u80fd\u548c\u5f62\u6210\u80fd\u5206\u522b\u4e3a-6.70\u548c0.97 eV\uff0c\u4e0e\u5408\u6210\u7684Sint<\/sub>\uff08-6.75\u548c0.85 eV\uff09\u76f8\u5f53\uff0c\u8868\u660eBint <\/sub>-doped\u00a0C2<\/sub>N\u7684\u5b9e\u9a8c\u5408\u6210\u5177\u6709\u826f\u597d\u7684\u7a33\u5b9a\u6027\u548c\u9ad8\u53ef\u884c\u6027\u3002<\/p>\n

\u3010\u80cc\u666f\u4ecb\u7ecd\u3011<\/strong><\/p>\n

\u4f5c\u4e3a\u5730\u7403\u4e0a\u6700\u5927\u7684\u5316\u5b66\u4ea7\u54c1\uff0c\u6c28\uff08NH3<\/sub>\uff09\u4e0d\u4ec5\u662f\u751f\u4ea7\u5408\u6210\u5316\u5b66\u54c1\u7684\u91cd\u8981\u7ec4\u6210\u90e8\u5206\uff0c\u4e5f\u662f\u4e00\u79cd\u91cd\u8981\u7684\u65e0\u78b3\u80fd\u91cf\u8f7d\u4f53\u3002\u76ee\u524d\uff0c<\/b><\/strong>NH<\/b><\/strong>3<\/b><\/sub><\/strong>\u7684\u5927\u89c4\u6a21\u751f\u4ea7\u4e3b\u8981\u4f9d\u8d56\u4e8e<\/b><\/strong>Haber-Bosch<\/b><\/strong>\u5de5\u827a\uff0c<\/b><\/strong>\u8fd9<\/b><\/strong>\u4e00\u8fc7\u7a0b<\/b><\/strong>\u8981\u6c42<\/b><\/strong>\u9ad8\u6e29\u9ad8\u538b\uff0c<\/b><\/strong>\u4e0d\u4ec5\u4f1a\u5927\u91cf\u6d88\u8017\u5168\u7403\u80fd\u6e90\uff0c\u800c\u4e14\u6bcf\u516c\u5428\u751f\u4ea7\u7684NH3<\/sub>\u4f1a\u4ea7\u751f\u8d85\u8fc71.9\u516c\u5428\u7684CO2<\/sub>\u6c14\u4f53\u3002\u56e0\u6b64\uff0c\u4e3a\u5b9e\u73b0\u8282\u80fd\u73af\u4fdd\u76ee\u6807\uff0c\u6025\u9700\u8981\u5f00\u53d1\u4e00\u79cd\u6709\u53ef\u80fd\u514b\u670dHaber-Bosch\u8fc7\u7a0b\u5c40\u9650\u6027\u7684\u66ff\u4ee3\u5de5\u827a\u3002\u53d7\u5230\u73af\u5883\u6761\u4ef6\u4e0b\u7531\u591a\u4e2a\u8d28\u5b50\u548c\u7535\u5b50\u8f6c\u79fb\u6b65\u9aa4\u6765\u5b9e\u73b0\u56fa\u6c2e\u9176\u751f\u7269\u56fa\u6c2e\u7684\u542f\u53d1\uff0c\u5728\u7406\u60f3\u60c5\u51b5\u4e0b\u7531\u6e05\u6d01\/\u53ef\u518d\u751f\u80fd\u6e90\uff08\u5982\u592a\u9633\u80fd\u6216\u98ce\u80fd\uff09\u63d0\u4f9b\u80fd\u91cf\u7684N<\/b><\/strong>2<\/b><\/sub><\/strong>\u7535\u5316\u5b66\u8fd8\u539f\u53cd\u5e94\uff08NRR\uff09\uff0c\u4ee3\u8868\u4e86<\/b><\/strong>\u4e00\u79cd<\/b><\/strong>\u5728\u73af\u5883\u6761\u4ef6\u4e0b\u53ef\u6301\u7eed\u751f\u4ea7NH<\/b><\/strong>3<\/b><\/sub><\/strong>\u7684\u6709\u524d\u9014\u548c\u6709\u5438\u5f15\u529b\u7684\u9014\u5f84<\/b><\/strong>\u3002<\/b><\/strong><\/p>\n

\u7136\u800cN2<\/sub>\u6d3b\u5316\u9700\u8981\u9ad8\u6548\u7684\u7535\u50ac\u5316\u5242\uff0c\u4e0e\u91d1\u5c5e\u57fa\u7535\u50ac\u5316\u5242\u76f8\u6bd4\uff0c\u65e0\u91d1\u5c5e\u6750\u6599\u7531\u4e8e\u5176\u4e30\u5bcc\u7684\u81ea\u7136\u8d44\u6e90\u3001\u53ef\u63a7\u7684\u6210\u5206\u3001\u8010\u9178\u78b1\u6027\u3001\u9ad8\u6e29\u7a33\u5b9a\u6027\u548c\u73af\u5883\u53cb\u597d\u6027\u800c\u6210\u4e3aN2<\/sub>\u7535\u5316\u5b66\u8fd8\u539f\u7684\u6781\u5177\u524d\u666f\u7684\u66ff\u4ee3\u54c1\u3002\u56e0\u6b64\uff0c\u672c\u6587\u901a\u8fc7\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff0c\u9996\u6b21\u8ba1\u7b97\u63a2\u7d22\u4e86B-doped C2<\/sub>N\u5c42\u7528\u4f5cNRR\u7684\u6f5c\u5728\u65e0\u91d1\u5c5e\u7535\u50ac\u5316\u5242\u3002\u7ed3\u679c\u8868\u660e\u5177\u6709B<\/b><\/strong>int <\/b><\/sub><\/strong>–<\/b><\/strong>doped<\/b><\/strong>\u00a0<\/b><\/strong>C<\/b><\/strong>2<\/b><\/sub><\/strong>N\u901a\u8fc7\u9176\u673a\u5236\u8868\u73b0\u51fa\u6781\u9ad8\u7684NRR\u50ac\u5316\u6d3b\u6027\uff0c\u5177\u6709\u76f8\u5f53\u4f4e\u7684\u9650\u5236\u7535\u4f4d\uff08-0.15V\uff09<\/b><\/strong>\u3002<\/b><\/strong>\u800c\u4e14Bint <\/sub>-doped\u00a0C2<\/sub>N\u4e0e\u5b9e\u9a8c\u53ef\u83b7\u5f97\u7684S-doped\u00a0C2<\/sub>N\u7684\u7a33\u5b9a\u6027\u76f8\u5f53\uff0c\u56e0\u6b64\u5728\u5b9e\u9a8c\u5408\u6210\u4e0a\u5177\u6709\u5f88\u5927\u7684\u5e0c\u671b\u3002<\/p>\n

\u56fe1\u00a0\u00a0B-doped C2<\/sub>N\u7684\u4f18\u5316\u7ed3\u6784\uff0c\u5176\u4e2d(a) BC\uff0c<\/sub>(b) BN<\/sub>\u548c(c) Bint <\/sub>\u7ed3\u6784\u4ee5\u53caB\u63ba\u6742\u5242\u548cC2<\/sub>N\u5c42\u4e4b\u95f4\u7684\u6700\u77ed\u8ddd\u79bb\u3002<\/p>\n

\"\"<\/p>\n

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

1.N2<\/sub>\u5438\u9644\u5728B-doped C2<\/sub>N\u5c42\u4e0a<\/strong><\/p>\n

\u4f18\u5316\u7684N2<\/sub>\u5438\u9644\u6784\u578b\u53d6\u51b3\u4e8eC2<\/sub>N\u4e2d\u7684B\u63ba\u6742\u4f4d\u70b9\u3002\u5728BC<\/sub>\u4e0a\uff0c\u7531\u4e8e\u5438\u9644\u80fd\u91cf\u5c0f\uff08-0.11 eV\uff09\u5e76\u4e14\u5b83\u4eec\u4e4b\u95f4\u7684\u8ddd\u79bb\u5927\uff083.26\u00c5\uff0c\u56fe2a\uff09\uff0cN2<\/sub>\u5206\u5b50\u4ec5\u88ab\u5fae\u5f31\u5438\u9644\u3002\u76f8\u6bd4\u4e4b\u4e0b\uff0c\u5bf9\u4e8eBN<\/sub>\u4e0a\u7684N2<\/sub>\uff0c\u5438\u9644\u80fd\u91cf\u4e3a-0.84 eV\u65f6\uff0c\u7aef\u90e8\u5438\u9644\u662f\u7a33\u5b9a\u7684\uff0c\u4f34\u968f\u7740\u5f62\u6210\u957f\u5ea6\u4e3a1.51\u00c5\u7684B-N\u952e\uff08\u56fe2b\uff09\u3002\u6b64\u5916\uff0c\u5bf9\u4e8eBint<\/sub>\u4e0a\u7684N2<\/sub>\u53ef\u4ee5\u83b7\u5f97\u7aef\u63a5\u548c\u4fa7\u63a5\u5438\u9644\u4f4d\u7f6e\uff08\u56fe2c\u548cd\uff09\uff0c\u5e76\u4e14\u76f8\u5e94\u7684\u5438\u9644\u80fd\u5206\u522b\u8ba1\u7b97\u4e3a-1.64\u548c-0.77eV\u3002N2<\/sub>\u5206\u5b50\u5728BN<\/sub>\u548cBint<\/sub>\u4e0a\u7684\u5f3a\u5438\u9644\u4f7fN-N\u952e\u957f\u4ece\u81ea\u7531N2<\/sub>\u4e2d\u76841.11\u00c5\u5ef6\u957f\u81f3\u7ea61.18 \u00c5\uff0c\u4ece\u800c\u5bfc\u81f4\u5438\u9644\u7684N2<\/sub>\u5206\u5b50\u7684\u6d3b\u5316\uff0c\u56e0\u6b64\uff0cBN<\/sub>\u548cBint<\/sub>\u88ab\u8ba4\u4e3a\u5177\u6709\u5f88\u5927\u7684\u56fa\u6c2e\u6f5c\u529b\u3002<\/p>\n

\u56fe2\u00a0N2<\/sub>\u5206\u5b50\u5728(a) BC<\/sub>\uff0c(b) BN<\/sub>\uff0c(c) Bint<\/sub>\u4ee5\u7aef\u63a5\u65b9\u5f0f\u5438\u9644\uff0c\u5728(d) Bint<\/sub>\u4e0a\u4ee5\u4fa7\u63a5\u65b9\u5f0f\u5438\u9644<\/p>\n

\"\"<\/p>\n

2.N2<\/sub>\u5728B-doped C2<\/sub>N\u4e0a\u7684\u8fd8\u539f<\/strong><\/p>\n

\u975e\u5747\u76f8\u50ac\u5316\u5242\u8868\u9762\u4e0a\u7684NRR\u901a\u8fc7\u4e09\u79cd\u5178\u578b\u7684\u53cd\u5e94\u673a\u5236\u8fdb\u884c\uff0c\u5373\u9176\u4fc3\u3001\u4ea4\u66ff\u548c\u8fdc\u7aef\u673a\u5236\uff0c\u5176\u4e2d\u6d89\u53ca\u7684\u5404\u79cd\u53cd\u5e94\u4e2d\u95f4\u4f53\u5982\u4e0b\uff1aN2<\/sub>H*<\/sup>\uff0cN2<\/sub>H2<\/sub>*<\/sup>\uff0cN2<\/sub>H3<\/sub>*<\/sup>\uff0cN2<\/sub>H4<\/sub>*<\/sup>\uff0cN*<\/sup>\uff0cNH*<\/sup>\u548cNH2<\/sub>*<\/sup>\u7269\u8d28\u3002\u4ee5Bint<\/sub>\u4e3a\u4ee3\u8868\uff0c\u6cbf\u7740\u4e09\u6761\u8def\u5f84\u8ba1\u7b97NRR\u7684\u81ea\u7531\u80fd\u56fe\u5982\u56fe3\u6240\u793a\uff0c\u7531\u4e8e\u9ad8\u9650\u5236\u7535\u4f4d\uff0c\u901a\u8fc7\u8fdc\u7aef\u6216\u4ea4\u66ff\u673a\u5236\u7684Bint<\/sub>\u8868\u9762\u4e0a\u7684NRR\u7684\u6548\u7387\u975e\u5e38\u4f4e\u3002\u800c\u5728\u9176\u4fc3\u9014\u5f84\u4e2d\uff0c\u53ea\u6709N2<\/sub>H*<\/sup>\u6c22\u5316\u6210N2<\/sub>H2<\/sub>*<\/sup>\u6b65\u5438\u70ed\uff0c\u4e14\u8be5\u53cd\u5e94\u5728\u81ea\u7531\u80fd\u66f2\u7ebf\u4e2d\u7565\u5fae\u4e0a\u53470.15eV\uff0c\u8fd9\u88ab\u786e\u5b9a\u4e3a\u901a\u8fc7\u9176\u673a\u5236\u5728Bint<\/sub>\u4e0a\u7684NRR\u7684\u6f5c\u5728\u51b3\u5b9a\u6b65\u9aa4\u3002<\/p>\n

\u56fe3\u00a0\u6cbf\u7740(a)\u8fdc\u7aef\uff0c(b)\u4ea4\u66ff\u548c(c)\u9176\u9014\u5f84\u7684Bint <\/sub>-doped C2<\/sub>N\u4e0aNRR\u7684\u81ea\u7531\u80fd\u5206\u5e03\u3002<\/p>\n

\"\"<\/p>\n

3.B-doped C2<\/sub>N\u7684\u826f\u597d\u50ac\u5316\u6d3b\u6027\u8d77\u6e90<\/strong><\/p>\n

Bint <\/sub>-doped C2<\/sub>N\u5177\u6709\u81ea\u65cb\u6781\u5316\u57fa\u6001\uff0c\u78c1\u77e9\u4e3a1.00 \u03bcB\uff0c\u4e14\u5e26\u9699\u6bd4\u539f\u59cb\u7684\uff081.77 eV\uff09\u5c0f\u5f97\u591a\uff0c\u7ea6\u4e3a0.69 eV\uff0c\u5927\u5927\u63d0\u9ad8\u4e86\u7535\u5bfc\u7387\u3002\u6b64\u5916\uff0c\u5206\u6ce2\u6001\u5bc6\u5ea6\u56fe\uff08\u56fe4a\uff09\u8868\u660e\u7535\u5b50\u8026\u5408\u4e3b\u8981\u6765\u81eaB-2p\u8f68\u9053\u548cN-2p\u8f68\u9053\u7684\u6742\u4ea4\uff1b\u56fe4b\u89c2\u5bdf\u5230\u53cc\u5411\u7535\u8377\u8f6c\u79fb\u6216\u201c\u63a5\u53d7-\u4f9b\u7ed9\u201d\u8fc7\u7a0b\uff0cN2<\/sub>\u5206\u5b50\u5c06\u57282p\u8f68\u9053\u4e2d\u63d0\u4f9b\u5176\u5b64\u5bf9\u7535\u5b50\uff0c\u540c\u65f6\u63a5\u53d7BN<\/sub>\u548cBint<\/sub>\u4e0aB\u63ba\u6742\u5242\u7684\u7535\u5b50\uff0c\u8fdb\u5165\u5176\u57282p\u8f68\u9053\u4e2d\u7684\u53cd\u952e\u8f68\u9053\u6210\u952e\u3002<\/p>\n

\u56fe4\u00a0\u8ba1\u7b97\u7684(a)\u6001\u5bc6\u5ea6(PDOS)\u00a0\u00a0(b)\u00a0side-on N2<\/sub>\u5438\u9644\u5728Bint <\/sub>-doped C2<\/sub>N\u4e0a\u7684\u7535\u8377\u5dee\u5f02\u5bc6\u5ea6<\/p>\n

\"\"<\/p>\n

4.\u5b9e\u9a8c\u5408\u6210B-doped C2<\/sub>N\u7684\u53ef\u884c\u6027<\/strong><\/p>\n

\u56fe5\u663e\u793a\u4e86\u539f\u5b50\u7ed3\u6784\u5feb\u7167\u7684\u4fef\u89c6\u56fe\u548c\u4fa7\u89c6\u56fe\uff0c\u8be5\u6a21\u62df\u5728500 K\u4e0b\u8fd0\u884c10 ps\uff0c\u65f6\u95f4\u6b65\u957f\u4e3a1.0 fs\u3002\u5bf9\u4e8eBint <\/sub>-doped C2<\/sub>N \u5c42\uff0c\u6ca1\u6709\u89c2\u5bdf\u5230\u6709\u4efb\u4f55\u663e\u7740\u7684\u51e0\u4f55\u7578\u53d8\uff0c\u8868\u660e\u5b83\u5177\u6709\u5f88\u9ad8\u7684\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\u3002<\/p>\n

\u56fe5\u00a0Bint <\/sub>-doped C2<\/sub>N \u7684MD\u6a21\u62df\u7684\u6e29\u5ea6\u548c\u80fd\u91cf\u968f\u65f6\u95f4\u53d8\u5316\u56fe<\/p>\n

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https:\/\/pubs.rsc.org\/en\/content\/articlelanding\/2019\/ta\/c8ta10497b\/unauth#!divAbstract<\/a><\/p>\n

\u672c\u6587\u7531\u54c8\u5c14\u6ee8\u5e08\u8303\u5927\u5b66\u8d75\u666f\u7965\u8bfe\u9898\u7ec4<\/strong>\u4f9b\u7a3f\uff0c<\/b><\/strong>\u6750\u6599\u4eba\u7f16\u8f91\u90e8Alisa\u7f16\u8f91\u3002<\/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\u7bb1: tougao@cailiaoren.com.<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaorenVIP.<\/p>\n

 <\/p>\n","protected":false},"excerpt":{"rendered":"

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