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Mater. Chem. A<\/b><\/strong>\u4e0a\u3002<\/p>\n \u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/b><\/strong><\/p>\n \u56fe1<\/b><\/strong>\u00a0<\/b><\/strong>\u787c\u5355\u5c42\u548cTM\u5438\u9644\u7684DFT\u7684\u7ed3\u679c<\/b><\/strong> \uff08a,b\uff09\uff08a\uff09\u787c\u03b1\u7247\u548c\uff08b\uff09\u787c\u03b212<\/sub>\u7247\u7684\u4fef\u89c6\u56fe\uff1b<\/p>\n \uff08c\uff09TM\u5d4c\u5165\u787c\u7247\u7684\u4fa7\u89c6\u56fe\uff1b<\/p>\n \uff08d,e\uff09TM\u5728\u57fa\u4f53\uff08d\uff09\u03b1\u7247\u548c\uff08e\uff09\u03b212<\/sub>\u7247\u4e0a\u7684\u7ed3\u5408\u80fd\u548c\u8ba1\u7b97\u8ddd\u79bb\uff1b<\/p>\n \uff08f,g\uff09\u8ba1\u7b97\u4e24\u4e2a\u57fa\u4f53\uff08f\uff09\u03b1\u7247\u548c\uff08g\uff09\u03b212<\/sub>\u7247\u7684\u7ed3\u5408\u80fd-\u5185\u805a\u80fd\uff08E<\/i><\/em>b<\/i><\/sub><\/em>\u00a0+ E<\/i><\/em>c<\/i><\/sub><\/em>\uff09\u3002<\/p>\n \u56fe2<\/b><\/strong>\u00a0<\/b><\/strong>\u5404<\/b><\/strong>\u79cd<\/b><\/strong>\u5355TM\u539f\u5b50<\/b><\/strong>\u5728<\/b><\/strong>NRR<\/b><\/strong>\u4e2d\u7684\u5409\u5e03\u65af\u81ea\u7531\u80fd<\/b><\/strong> \u8ba1\u7b97\u5438\u9644\u5728\uff08a\uff09\u03b1\u7247\u548c\uff08b\uff09\u03b212<\/sub>\u7247\u4e0a\u7684\u5404\u79cd\u5355TM\u539f\u5b50\u4e0a\u7684N2<\/sub>\u5206\u5b50\uff0cN2<\/sub>H\u548cNH2<\/sub>\u7269\u8d28\u7684\u5409\u5e03\u65af\u81ea\u7531\u80fd\u3002<\/p>\n \u56fe3\u00a0<\/b><\/strong><\/b>\u4f18\u5316NRR\u53cd\u5e94\u8fc7\u7a0b\u4e2d\u5404\u79cd\u4e2d\u95f4\u4f53\u7684\u7ed3\u6784<\/b><\/strong> \u901a\u8fc7\u8fdc\u7aef\u3001\u4ea4\u66ff\u548c\u9176\u4fc3\u4e09\u79cd\u9014\u5f84\uff0c\u4f18\u5316\u4e86Ru-\u787c\u5355\u5c42\u4e0aNRR\u53cd\u5e94\u8fc7\u7a0b\u4e2d\u5404\u79cd\u4e2d\u95f4\u4f53\u7684\u7ed3\u6784\u3002<\/p>\n \u56fe<\/b><\/strong>4 <\/b><\/strong>Ru\/B<\/b><\/strong>\u03b1<\/b><\/sub><\/strong>\u50ac\u5316\u7684NRR\u7684\u8ba1\u7b97\u80fd\u91cf\u5206\u5e03<\/b><\/strong> \u7531Ru\/B\u03b1<\/sub>\u50ac\u5316\u7684NRR\u7684\u8ba1\u7b97\u80fd\u91cf\u5206\u5e03\uff1a\uff08a\uff09\u8fdc\u7aef\uff0c\uff08b\uff09\u4ea4\u66ff\u548c\uff08c\uff09\u9176\u4fc3\u673a\u5236\u3002<\/p>\n \u00a0<\/b><\/strong>\u56fe<\/b><\/strong>5\u00a0<\/b><\/strong><\/b>Ru\/B<\/b><\/strong>\u03b2<\/b><\/sub><\/strong>\u50ac\u5316\u7684NRR\u7684\u8ba1\u7b97\u80fd\u91cf\u5206\u5e03<\/b><\/strong> \u7531Ru\/B\u03b2<\/sub>\u50ac\u5316\u7684NRR\u7684\u8ba1\u7b97\u80fd\u91cf\u5206\u5e03\uff1a\uff08a\uff09\u8fdc\u7aef\uff08b\uff09\u4ea4\u66ff\u548c\uff08c\uff09\u9176\u4fc3\u673a\u5236\u3002<\/p>\n \u56fe<\/b><\/strong>6<\/b><\/strong>\u00a0<\/b><\/strong>\u6cbf\u8fdc\u7aef\u901a\u8def\u7684\u4e09\u4e2a\u90e8\u5206\u7684\u7535\u8377\u6ce2\u52a8<\/b><\/strong> \u6cbf\u8fdc\u7aef\u901a\u8def\u7684\u4e09\u4e2a\u90e8\u5206\u7684\u7535\u8377\u6ce2\u52a8\u6b65\u9aa4\uff08a\uff09Ru\/B\u03b1<\/sub>\uff0c\uff08b\uff09Ru\/B\u03b2<\/sub>\u3002\u6b65\u9aa40\u8868\u793a\u5728N2<\/sub>\u5438\u9644\u8fc7\u7a0b\u4e2d\u8f6c\u79fb\u7684\u7535\u8377\u3002<\/p>\n \u3010\u5c0f\u7ed3<\/b><\/strong>\u3011<\/p>\n \u603b\u4e4b\uff0c\u901a\u8fc7\u8fdb\u884c\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\uff0c\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u65b0\u7684\u5355\u539f\u5b50\u50ac\u5316\u5242\u6765\u6d3b\u5316N2<\/sub>\uff0c\u5e76\u5728\u73af\u5883\u6761\u4ef6\u4e0b\u5c06\u5176\u8f6c\u5316\u4e3aNH3<\/sub>\u3002\u7814\u7a76\u7ed3\u679c\u8868\u660e\uff0c\u5355\u4e2aRu\u539f\u5b50\u5d4c\u5165\u7684\u787c\u5355\u5c42\u5177\u6709\u7a81\u51fa\u7684NRR\u50ac\u5316\u6d3b\u6027\uff0c\u53cd\u5e94\u9014\u5f84\u4f18\u9009\u8fdc\u7aef\u673a\u5236\uff0c\u5176\u0394Gmax<\/sub>=0.42 eV\u4e0d\u5230\u6241\u5e73Ru\uff080001\uff09\u50ac\u5316\u5242\u62a5\u9053\u7684\u4e00\u534a\uff081.08\u00a0eV\uff09\u3002\u56e0\u6b64\uff0c\u8ba1\u7b97\u8868\u660e\uff0c\u5408\u9002\u7684\u57fa\u677f\u4e3a\u73af\u5883\u6761\u4ef6\u4e0b\u7684\u8fc7\u6e21\u91d1\u5c5eN2<\/sub>\u8fd8\u539f\u7684\u4f18\u5316\u63d0\u4f9b\u4e86\u8f83\u5927\u7684\u7a7a\u95f4\uff0c\u8fd9\u5c06\u9f13\u52b1\u66f4\u591a\u7684\u5b9e\u9a8c\u548c\u7406\u8bba\u7814\u7a76\uff0c\u63a2\u7d222D\u7eb3\u7c73\u6750\u6599\u4f5c\u4e3a\u57fa\u677f\u8bbe\u8ba1\u9ad8\u6027\u80fd\u5355\u539f\u5b50\u8fc7\u6e21\u91d1\u5c5e\u7528\u4e8e\u7535\u5316\u5b66\u5408\u6210\u6c28\u7684\u50ac\u5316\u5242\u3002<\/p>\n<\/p>\n
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