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\u57fa\u4e8e\u65b0\u80fd\u6e90\u6280\u672f\u4e2d\u7535\u50ac\u5316\u53cd\u5e94\u73b0\u72b6\uff0c\u5357\u65b9\u79d1\u6280\u5927\u5b66\u5f20\u6587\u6e05\u6559\u6388\u8054\u5408\u4e2d\u56fd\u79d1\u5b66\u9662\u4e0a\u6d77\u7845\u9178\u76d0\u7814\u7a76\u6240\u5218\u5efa\u519b\u7814\u7a76\u5458<\/strong>\uff0c\u5bf9\u63cf\u8ff0\u65b0\u80fd\u6e90\u6280\u672f\u4e2d\u7535\u50ac\u5316\u53cd\u5e94\u6d3b\u6027\u7684\u7406\u8bba\u8ba1\u7b97\u7b5b\u9009\u56e0\u5b50\u8fdb\u884c\u4e86\u7b80\u8981\u7efc\u8ff0\uff0c\u8fd1\u671f\u4ee5\u201cAdsorption-Energy-BasedActivity Descriptors for Electrocatalysts in Energy Storage Applications\u201d<\/strong>\u4e3a\u9898\u53d1\u8868\u4e8e\u300a\u56fd\u5bb6\u79d1\u5b66\u8bc4\u8bba\u300b<\/strong>\uff08National Science Review, 2017, https:\/\/doi.org\/10.1093\/nsr\/nwx119<\/a>\uff09\u3002<\/p>\n

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2.\u50ac\u5316\u6d3b\u6027\u4e0e\u5438\u9644\u80fd\u7684\u5173\u7cfb<\/strong><\/p>\n

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2.1 HER<\/strong><\/p>\n

\u79bb\u5b50-\u7535\u5b50\u5bf9\u4ea7\u751f\/\u8fd8\u539f\u53cd\u5e94\u901a\u5e38\u6d89\u53ca\u8d28\u5b50\/\u91d1\u5c5e\u9634\u79bb\u5b50\u548c\u7535\u5b50\uff0c\u5176\u4e2dHER\u7814\u7a76\u6700\u4e3a\u5e7f\u6cdb\u3002\u5982\u56fe1a\u6240\u793a\uff0cHER\u662f\u4e00\u4e2a\u7ecf\u5178\u7684\u4e24\u7535\u5b50\u4f20\u8f93\u53cd\u5e94\u5e76\u4e14\u53ef\u80fd\u901a\u8fc7Volmer-Heyrovsky\u6216\u8005Volmer-Tafel\u673a\u5236\u53d1\u751f\u3002\u5728\u56fe1b\u4e2d\uff0c\u50ac\u5316\u6d3b\u6027\u4f53\u73b0\u5728\u4f5c\u4e3a\u6c22\u539f\u5b50\u548c\u50ac\u5316\u5242\u5438\u9644\u4f4d\u70b9\u4e4b\u95f4\u5438\u9644\u5f3a\u5ea6\u5173\u7cfb\u7684\u706b\u5c71\u56fe\u4e2d\uff0c\u8fd9\u5c31\u4ea7\u751f\u4e86\u4e00\u4e2a\u6700\u4f18\u503c\u0394GH*\u22480\uff0c\u4ee5\u964d\u4f4e\u53cd\u5e94\u969c\u788d\uff0c\u8fbe\u5230\u4e00\u4e2a\u9ad8\u6d3b\u6027\u7684\u6761\u4ef6\u3002\u8bb8\u591a\u50ac\u5316\u6750\u6599\u5df2\u7ecf\u88ab\u653e\u7f6e\u8fdb\u4e86\u8868\u793a\u50ac\u5316\u6d3b\u6027\u548c\u6c22\u5438\u9644\u80fd\u4e4b\u95f4\u5173\u7cfb\u7684\u706b\u5c71\u56fe\u4e2d\u3002\u4e3a\u4e86\u5f97\u5230\u6700\u4f73\u7684\u50ac\u5316\u6d3b\u6027\uff0c\u53cd\u5e94\u5750\u6807\u548c\u6c22\u81ea\u7531\u80fd\u4e4b\u95f4\u7684\u5173\u7cfb\u5982\u56fe1c\u6240\u793a\uff0c\u6b63\u7684\u6c22\u81ea\u7531\u80fd\u8868\u793a\u5f31\u7684\u6c22\u5438\u9644\uff0c\u8d1f\u503c\u8868\u793a\u5f3a\u7684\u6c22\u5438\u9644\u3002\u6c22\u548c\u50ac\u5316\u5242\u4e4b\u95f4\u592a\u5f31\u7684\u5316\u5b66\u5438\u9644\u4f5c\u7528\u4f1a\u9650\u5236Volmer\u6b65\u901f\uff0c\u7136\u800c\u592a\u5f3a\u7684\u4f5c\u7528\u4f1a\u6291\u5236Heyrovsky\u6216Tafel\u6b65\u9aa4\u7684\u89e3\u5438\u3002\u7ed3\u679c\u662f\uff0cPt\u548cMoS2<\/sub>\u88ab\u8ba4\u4f5c\u662f\u9ad8\u6d3b\u6027\u7684\u50ac\u5316\u5242\u3002<\/p>\n

\u867d\u7136\u5728HER\u4e2dPt\u88ab\u8ba4\u4e3a\u662f\u9ad8\u6d3b\u6027\u7684\u50ac\u5316\u5242\uff0c\u4f46\u662fPt\u7684\u4e0d\u8db3\u9650\u5236\u4e86\u5b83\u7684\u5e94\u7528\u3002\u5e78\u8fd0\u7684\u662f\uff0c\u8fd1\u5e74\u6765\u7814\u7a76\u8868\u660e\u867d\u7136MoS2<\/sub>\u8868\u9762\u5bf9\u4e8eHER\u662f\u50ac\u5316\u6d3b\u6027\u5f88\u5f31\uff0c\u4f46\u662f\u5728Mo(1100)\u7684\u8fb9\u7f18\u4f4d\u7f6e\u8986\u76d650%\u7684\u6c22\u5c55\u73b0\u4e86\u6700\u4f73\u7684\u50ac\u5316\u6d3b\u6027\u0394GH*=0.08 eV\u3002\u5bf9\u4e8eMoS2<\/sub>\u7684\u8fb9\u7f18\u4f4d\u7f6e\uff0c\u4f18\u5f02\u7684HER\u6d3b\u6027\u5f52\u7ed3\u4e8e\u5f31\u7684H-S\u952e\u5f3a\u3002\u56e0\u4e3a\u76f8\u6bd4\u4e8eH 1s\u8f68\u9053\uff0cS 3p\u8f68\u9053\u7684\u80fd\u7ea7\u66f4\u9ad8\uff0c\u5728MoS2<\/sub>\u8868\u9762\u7684\u6c22\u5438\u9644\u592a\u5f31\u0394GH*\u22482 eV\uff0c\u5bfc\u81f4\u8868\u9762\u7684\u5f31\u50ac\u5316\u6d3b\u6027\uff0c\u800c\u8fb9\u7f18\u4f4d\u7f6e\u589e\u5f3a\u4e86H-S\u7684\u952e\u5f3a\uff0c\u56e0\u6b64\u5bfc\u81f4\u4e86\u66f4\u9ad8\u7684\u50ac\u5316\u6d3b\u6027\u3002\u9664\u6b64\u4ee5\u5916\uff0c\u5982\u56fe1d\u6240\u793a\uff0cCo\u63ba\u6742\u8fdb\u5165 MoS2<\/sub>\u9762\u5185\u80fd\u591f\u63d0\u9ad8HER\u6d3b\u6027\uff0c\u56e0\u4e3aCo\u63ba\u6742\u964d\u4f4e\u4e86\u786b\u539f\u5b50\u7684\u60ac\u6302\u952e\u7684\u80fd\u7ea7\uff0c\u63d0\u9ad8\u4e86\u4e0eH 1s\u8f68\u9053\u7684\u80fd\u7ea7\u5339\u914d\u7a0b\u5ea6\uff0c\u56e0\u6b64\u589e\u5f3a\u4e86\u6c22\u539f\u5b50\u548cS\u8fb9\u754c\u4f4d\u70b9\u4e4b\u95f4\u7684\u5438\u9644\u5f3a\u5ea6\u3002\u7136\u800c\uff0c\u8fdb\u4e00\u6b65\u63d0\u9ad8Co\u7684\u63ba\u6742\u6d53\u5ea6\u81f4\u4f7f\u6c22\u548c\u786b\u539f\u5b50\u4e4b\u95f4\u4ea7\u751f\u66f4\u5f3a\u7684\u5438\u9644\u5f3a\u5ea6\uff0c\u53cd\u800c\u964d\u4f4e\u4e86HER\u6d3b\u6027\u3002\u63ba\u6742S\u7a7a\u4f4d\u540c\u6837\u53ef\u4ee5\u5b9e\u73b0HER\u6d3b\u6027\u7684\u63d0\u9ad8\uff0c\u901a\u8fc7\u8c03\u8282\u6c22\u539f\u5b50\u548cMoS2<\/sub>\u4e4b\u95f4\u7684\u5438\u9644\u5f3a\u5ea6\u3002\u603b\u4f53\u6548\u679c\u662f\uff0c\u63ba\u6742\u6216\u8005\u7f3a\u9677\u5bf9\u4e8e\u50ac\u5316\u6d3b\u6027\u7684\u5f71\u54cd\u4e3b\u8981\u53d6\u51b3\u4e8e\u6c22\u539f\u5b50\u548cMoS2<\/sub>\u50ac\u5316\u5242\u4e4b\u95f4\u7684\u5438\u9644\u5f3a\u5ea6\u3002\u8fd9\u4e9b\u7ed3\u679c\u8868\u660e\u5438\u9644\u80fd\u662f\u4e00\u4e2a\u6709\u6548\u7684HER\u6d3b\u6027\u7b5b\u9009\u56e0\u5b50\u3002<\/p>\n

\u56fe1. HER\u7406\u8bba\u8ba1\u7b97\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

(a)<\/strong>\u6c34\u7535\u89e3\u6db2\u4e2dHER\u50ac\u5316\u5faa\u73af\uff1b<\/p>\n

(b)<\/strong> \u7535\u6d41\u5bc6\u5ea6\u4e0e\u6c22\u5438\u9644\u80fd\u4e4b\u95f4\u7684\u5173\u7cfb\uff1b<\/p>\n

(c)<\/strong> \u8ba1\u7b97\u5f97\u5230\u7684\u5728\u4e0d\u540c\u50ac\u5316\u5242\u4e2dHER\u7684\u81ea\u7531\u80fd\u56fe\u8c31\uff1b<\/p>\n

(d)<\/strong> \u5728\u786b\u539f\u5b50\u4e0a\u7684\u5e73\u5747\u0394GH\u76f8\u5bf9Co\u63ba\u6742MoS2<\/sub>\u7535\u6781\u7684\u91cd\u91cf\uff1b<\/p>\n

2.2 OER\/\u7532\u70f7\u6790\u51fa\u53cd\u5e94<\/strong><\/p>\n

OER\u662f\u7535\u5316\u5b66\u8fc7\u7a0b\u4e2d\u91cd\u8981\u7684\u4e00\u90e8\u5206\uff0c\u5982\u56fe2a\u6240\u793a\u3002\u56e0\u4e3a\u5305\u62ecPt\u5728\u5185\u7684\u91d1\u5c5e\u901a\u5e38\u5728ORR\u8fc7\u7a0b\u4e2d\u90fd\u4f1a\u906d\u9047\u6c27\u5316\u95ee\u9898\u5e76\u4e14\u5728OER\u8fc7\u7a0b\u4e2d\u4f1a\u51fa\u73b0\u4e0d\u540c\u7684\u8868\u9762\u7c7b\u578b\uff0c\u5728OER\u8fc7\u7a0b\u4e2d\uff0c\u91d1\u5c5e\u6c27\u5316\u7269\u76f8\u6bd4\u7eaf\u91d1\u5c5e\u5c55\u73b0\u4e86\u66f4\u9ad8\u7684\u50ac\u5316\u6d3b\u6027\u3002\u5982\u56fe2b\u6240\u793a\uff0c\u7814\u7a76\u4eba\u5458\u53d1\u73b0\u5bf9\u4e8e\u91d1\u5c5e\u6c27\u5316\u7269\uff0c\u5728OER\u50ac\u5316\u6d3b\u6027\u4e0e\u0394GO*-\u0394GOH*\u4e4b\u95f4\u7684\u706b\u5c71\u56fe\u4e2d,\u6c27\u548c\u7f9f\u57fa\u4e4b\u95f4\u5438\u9644\u80fd\u4e0d\u540c\u3002\u56e0\u4e3aOH*\u548cOOH*\u901a\u5e38\u66f4\u503e\u5411\u4e8e\u76f8\u540c\u7684\u5438\u9644\u4f4d\u70b9\uff0cOH*\u548cOOH*\u76f8\u5173\u7684\u5438\u9644\u80fd\u662f\u76f8\u4f3c\u7684\u3002\u4e8b\u5b9e\u4e0a\uff0c\u5982\u56fe2c\u6240\u793a\uff0c\u5bf9\u4e8e\u6240\u6709\u7684\u91d1\u5c5e\u6c27\u5316\u7269\uff0c\u0394EOOH*-\u0394EOH*\u6709\u4e00\u4e2a\u8fd1\u4f3c\u7684\u5e38\u6570\u2014\u20143.2 eV\u3002OOH*\u7684\u5316\u5b66\u5438\u9644\u4f5c\u7528\u80fd\u7528OH*\u7684\u5316\u5b66\u5438\u9644\u4f5c\u7528\u80fd\u4ee3\u66ff\uff0c+3.2eV\u5e76\u4e14OER\u8fc7\u7535\u4f4d\u7684\u4e0b\u9650\u53d6\u51b3\u4e8eO*\u548cOH*\u4e4b\u95f4\u7684\u5316\u5b66\u5438\u9644\u80fd\u91cf\u5dee\uff0c[\u0394G2<\/sub><\/em>,<\/em> \u0394G3<\/sub><\/em>]\u2248max[(\u0394GO*<\/sub>–<\/em> \u0394GOH*<\/sub><\/em>), 3.2 eV-(\u0394GO*<\/sub>–<\/em> \u0394GOH*<\/sub><\/em>)]\u3002\u56e0\u6b64\uff0cOER\u6d3b\u6027\u53ef\u4ee5\u8868\u8ff0\u4e3a\u0394GO*- \u0394GOH*\uff0c\u5728\u0394GO*- \u0394GOH*=1.6 eV\u9644\u8fd1\u51fa\u73b0\u6700\u4f73\u7684\u6d3b\u6027\uff0cO*\u548cOH*\u4e4b\u95f4\u592a\u5927\u7684\u5316\u5b66\u5438\u9644\u80fd, \u4f8b\u5982\u0394GO*- <\/em>\u0394GOH*<\/em>>>1.6 eV, \u5c06\u4f1a\u5bfc\u81f4\u5728\u53bb\u8131\u9644O\u8fc7\u7a0b\u4e2d\u4ea7\u751f\u8fc7\u9ad8\u7684\u8fc7\u7535\u4f4d, \u4f46\u662f\u592a\u5c0f\u7684\u5316\u5b66\u5438\u9644\u80fd\u4f1a\u5bfc\u81f4\u9ad8\u8fc7\u7535\u4f4d\u6765\u8131\u9644OH\u3002\u56e0\u4e3aOER\u6d3b\u6027\u53d6\u51b3\u4e8e\u6c27\u548c\u7f9f\u57fa\u7684\u5438\u9644\u80fd\uff0c\u4e5f\u6709\u7814\u7a76\u4eba\u5458\u901a\u8fc7\u5f31\u5316\u6c27\u952e\u589e\u5f3a\u7f9f\u57fa\u6765\u63d0\u9ad8OER\u50ac\u5316\u6d3b\u6027\u3002<\/p>\n

\u9664\u6b64\u4ee5\u5916\uff0c\u5176\u4ed6\u5206\u5b50\u751f\u6210\u53cd\u5e94\u4e5f\u6d89\u53ca\u7535\u5316\u5b66\u8fc7\u7a0b\u3002\u4f8b\u5982\uff0c\u4e8c\u6c27\u5316\u78b3\u8f6c\u5316\u53cd\u5e94\u4e2d\u6709\u5927\u91cf\u53ef\u80fd\u7684\u4ea7\u7269\uff0c\u4f8b\u5982\u4e00\u6c27\u5316\u78b3\uff0c\u7532\u9187\uff0c\u7532\u70f7\u7b49\u3002\u7814\u7a76\u4eba\u5458\u5728\u7532\u70f7\u751f\u4ea7\u7684\u4e00\u4e2a\u6b65\u9aa4\u4e2d\uff0c\u5bf9\u78b3\u6c22\u952e\u7684\u6d3b\u5316\u8fdb\u884c\u4e86\u7406\u8bba\u7814\u7a76\u3002\u5177\u4f53\u7684\u6b65\u9aa4\u6d89\u53ca\u5230H*\u7684\u89e3\u5438\u4ee5\u53caC-H\u952e\u7684\u751f\u6210\u3002\u5982\u56fe2d\u548ce\u6240\u793a\uff0c\u6d3b\u5316\u80fd\u5c55\u793a\u4e86H*\u7684\u5438\u9644\u80fd\u548cC-H\u952e\u5f62\u6210\u80fd\u4e4b\u95f4\u7684Br\u00f8nsted\u2013Evans\u2013Polanyi\u5173\u7cfb\u3002\u800c\u4e14\uff0c\u4e00\u4e2a\u7edf\u4e00\u7684\u7b5b\u9009\u56e0\u5b50\uff0c\u6d3b\u6027\u4f4d\u70b9\u7684\u751f\u6210\u80fdGf<\/em>\uff0c\u88ab\u7528\u6765\u9884\u6d4bC-H\u6d3b\u5316\u52bf\u5792\uff0c\u5982\u56fe2f\u6240\u793a\u3002<\/p>\n

\u56fe2. OER\u7406\u8bba\u8ba1\u7b97\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

(a)<\/strong> \u5728\u6c34\u6eb6\u6db2\u4e2dOER\u7684\u50ac\u5316\u5faa\u73af\uff1b<\/p>\n

(b)<\/strong> \u91d1\u5c5e\u6c27\u5316\u7269OER\u50ac\u5316\u8d8b\u52bf\u56fe\u3002\u8d1f\u7684\u7406\u8bba\u8fc7\u7535\u4f4d\u662f\u76f8\u5bf9\u4e8e\u0394GO*- \u0394GOH*\u6b65\u7684\u6807\u51c6\u81ea\u7531\u80fd\u7684\uff1b<\/p>\n

(c)<\/strong> OOH*\u7684\u5438\u9644\u80fd\u76f8\u5bf9\u4e8e\u5728\u9499\u949b\u77ff\uff0c\u91d1\u7ea2\u77f3\uff0c\u9510\u949b\u77ff\uff0cMnx<\/sub>Oy<\/sub>, Co3<\/sub>O4<\/sub>, \u548cNiO\u4e0a\u7684OH*\u7684\u5438\u9644\u80fd\uff1b<\/p>\n

(d)<\/strong>\u6807\u51c6\uff1aC\u2013H\u6d3b\u5316(ETS = 0.75EH + 1.09, MAE = 0.11), \u4e59\u9187(ETS = 0.75EH + 0.7, MAE = 0.13) \uff0c\u7532\u9187 (ETS = 0.75EH + 0.54, MAE = 0.12)\uff1b<\/p>\n

(e)<\/strong> \u5728Fe(Mg)\/MOF-74\u4e0aC1\u2013C3\u70f7\u7c7b\u548c\u7532\u9187\u7684\u6d3b\u5316\u80fd\u4e0e C\u2013H\u952e\u80fd\u5173\u7cfb\u51fd\u6570\uff1b<\/p>\n

(f)<\/strong> \u4e00\u7ef4\u706b\u5c71\u56fe\u66f2\u7ebf\u5bf9\u4e8e\u672c\u5f81\u7532\u9187\u6d3b\u5316\u901f\u7387\u5173\u7cfb\uff0c\u4f5c\u4e3a\u6d3b\u6027\u4f4d\u70b9\u6c27\u6d3b\u5316\u80fd\u7684\u5b9a\u4e49\uff1b<\/p>\n

2.3 ORR\/\u6c2e\u8fd8\u539f\u53cd\u5e94<\/strong><\/p>\n

\u4f5c\u4e3aOER\u7684\u53cd\u5411\u8fc7\u7a0b\uff0c\u71c3\u6599\u7535\u6c60\u4e2d\u6709\u56db\u4e2a\u8d28\u5b50-\u7535\u5b50\u8f6c\u79fb\u6765\u5f62\u6210\u6c34\u6216\u4e24\u4e2a\u8d28\u5b50-\u7535\u5b50\u8f6c\u79fb\u5230\u4ea7\u54c1\u5373\u8fc7\u6c27\u5316\u6c22\u4e0a\u3002\u5982\u56fe3\u6240\u793a\u3002<\/p>\n

\u5728\u71c3\u6599\u7535\u6c60\u4e2d\u53ef\u4ee5\u89c2\u5bdf\u5230\u50ac\u5316\u6d3b\u6027\u548c\u6c27\/\u6c27\u4ee5\u53ca\u7f9f\u57fa\u5438\u9644\u80fd\u4e4b\u95f4\u7684\u7406\u8bba\u706b\u5c71\u56fe\u7684\u53d8\u5316\u8d8b\u52bf\u3002\u4e0e\u5f3a\u952e\u76f8\u6bd4\uff0c\u5f31\u952e\u4f1a\u5bfc\u81f4ORR\u6d3b\u52a8\u7684\u5feb\u901f\u8870\u51cf\u3002\u5373\u4f7f\u662fPt\u50ac\u5316\u5242\uff0c\u5728\u706b\u5c71\u56fe\u4e2d\u4f4d\u7f6e\u63a5\u8fd1\u9876\u70b9\uff0c\u4f46\u662f\u5176\u4ecd\u65e7\u5177\u6709\u975e\u96f6\u7684\u8fc7\u7535\u4f4d0.3~0.4V\u3002Pt3<\/sub>M (M=Ni, Fe, Co Ti, Sc, Y) \u53cc\u91d1\u5c5e\u5408\u91d1,\u4f5c\u4e3a\u4e00\u79cdPt\u57fa\u7684\u50ac\u5316\u5242\uff0c\u53ef\u4ee5\u901a\u8fc7\u589e\u52a00.2~0.3V\u7684\u6c27\u5438\u9644\u80fd\u6765\u8fdb\u4e00\u6b65\u964d\u4f4e\u8fc7\u7535\u4f4d\u3002<\/p>\n

\u9664\u4e86ORR\uff0c\u7535\u5316\u5b66\u53cd\u5e94\u53ef\u80fd\u6d89\u53ca\u5230\u5176\u4ed6\u7684\u5206\u5b50\u8fd8\u539f\u53cd\u5e94,\u4f8b\u5982N2<\/sub>\u8fd8\u539f\u53cd\u5e94\u5408\u6210\u3002\u5728\u6c2e\u6c14\u8fd8\u539f\u5408\u6210\u6c28\u7684\u53cd\u5e94\u4e2d\uff0c\u7814\u7a76\u4eba\u5458\u8003\u8651\u5230\u9075\u5faa\u7684Heyrovsky\u673a\u5236\u53ef\u80fd\u4ea7\u751f\u7684\u53cd\u5e94\uff0c\u5373\u6c2e\u5206\u5b50\u88ab\u8d28\u5b50\u548c\u7535\u5b50\u6c22\u5316\u3002\u7406\u8bba\u7814\u7a76\u8868\u660e\uff0cN2<\/sub>H*\u7684\u8fd8\u539f\u5438\u9644\u662f\u901f\u7387\u7684\u51b3\u5b9a\u6b65\u9aa4\u4e4b\u4e00\uff0c\u4f46\u662fNH2<\/sub>*\uff08211\uff09\u9762\u7684\u8131\u9644\u4ee5\u53caNH2<\/sub>*\u548cNH*\uff08111\uff09\u9762\u7684\u5438\u9644\u5dee\u5f02\u5bf9\u4e8e\u50ac\u5316\u91d1\u5c5e\uff08111\uff09\u9762\u6765\u8bf4\u662f\u5176\u901f\u5ea6\u63a7\u5236\u6b65\u9aa4\u3002<\/p>\n

\u56fe3. ORR\u7406\u8bba\u8ba1\u7b97\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

(a)<\/strong> ORR\u5728\u71c3\u6599\u7535\u6c60\u4e2d\u7684\u50ac\u5316\u5faa\u73af\uff1b<\/p>\n

(b)<\/strong> O\u5438\u9644\u80fd\uff1b<\/p>\n

(c)<\/strong> \u71c3\u6599\u7535\u6c60\u4e2dO\u548cOH\u5438\u9644\u80fd\uff1b<\/p>\n

(d)<\/strong>\u9502\u7a7a\u6c14\u7535\u6c60\u4e2d\u50ac\u5316\u6d3b\u6027\u548c\u5438\u9644\u80fd\u4e4b\u95f4\u7684\u706b\u5c71\u56fe\uff1b<\/p>\n

(e)<\/strong> \u6c2e\u8fd8\u539f\u4e8c\u7ef4\u706b\u5c71\u56fe\uff1b<\/p>\n

(f)<\/strong> HER\u548cNRR\u7684\u6bd4\u8f83\uff1b<\/p>\n

\u56fe4.\u57fa\u4e8eDFT\uff0c\u5bc6\u5806\u79ef\u8fc7\u6e21\u91d1\u5c5e\u548c\u8d35\u91d1\u5c5e\u8868\u9762\u7684\u952e\u5f3a\uff0c\u6c27\u5316\u5b66\u5438\u9644\u80fd\uff0cE<\/em>(O\/surface)-\u00bdE<\/em>(O2<\/sub>)-E<\/em>(surface), \u5b9e\u9a8c\u6570\u636e\u4ee5\u53ca\u6a21\u578b\u5efa\u7acb\u7684\u6bd4\u8f83<\/strong><\/p>\n

\"\"<\/p>\n

3. \u5438\u9644\u80fd\u7684\u76f8\u5173\u63cf\u8ff0<\/strong><\/p>\n

3.1 d-\u5e26\u4e2d\u5fc3<\/strong><\/p>\n

\u7406\u8bba\u548c\u5b9e\u9a8c\u7814\u7a76\u8868\u660e\uff0c\u5438\u9644\u80fd\u662f\u50ac\u5316\u5242\u8bbe\u8ba1\u7684\u6709\u6548\u63cf\u8ff0\u3002\u5438\u9644\u80fd\u4e0e\u50ac\u5316\u6d3b\u6027\u7684\u5173\u7cfb\u5bf9\u50ac\u5316\u5242\u7684\u521d\u59cb\u9009\u62e9\u5177\u6709\u91cd\u8981\u7684\u610f\u4e49\uff0c\u5176\u5173\u7cfb\u7684\u5173\u952e\u662f\u5efa\u7acb\u6750\u6599\u7684\u5185\u5728\u7535\u5b50\u6027\u8d28\u548c\u50ac\u5316\u7b5b\u9009\u56e0\u5b50\u4e4b\u95f4\u7684\u5b9a\u91cf\u5173\u7cfb\u3002\u89e3\u51b3\u50ac\u5316\u6d3b\u6027\u548c\u7b5b\u9009\u56e0\u5b50\u4e4b\u95f4\u7684\u5173\u7cfb\u662f\u5728\u50ac\u5316\u5242\u8bbe\u8ba1\u4e2d\u8c03\u6574\u7535\u5316\u5b66\u7279\u6027\u7684\u4e2d\u5fc3\u4e3b\u9898\u3002\u6620\u5c04\u5173\u7cfb\u7684\u539f\u5219\u662f\u9009\u62e9\u6b63\u786e\u7684\u7b5b\u9009\u56e0\u5b50\uff0c\u4f8b\u5982\uff0c\u5149\u4f0f\u5e94\u7528\u4e2d\u7684\u5e26\u5bbd\u3002<\/p>\n

\u4e3a\u7406\u89e3\u7535\u5316\u5b66\u53cd\u5e94\u4e2d\u7684\u590d\u6742\u8fc7\u7a0b\uff0c\u4eba\u4eec\u5efa\u7acb\u4e86d\u5e26\u7406\u8bba\u7b49\u975e\u5747\u5300\u50ac\u5316\u5242\u7684\u5206\u5b50\u6c34\u5e73\u7406\u8bba\u7814\u7a76\u3002.d\u5e26\u7406\u8bba\u5f3a\u8c03\u4e86\u50ac\u5316\u5242\u7684\u5e26\u7ed3\u6784\u548c\u5438\u9644\u80fd\u4e4b\u95f4\u7684\u5173\u7cfb\uff0c\u4ece\u7406\u8bba\u4e0a\u89e3\u91ca\u4e86\u5185\u5728\u7684\u50ac\u5316\u673a\u7406\u3002\u4f8b\u5982\uff0c\u5f53\u4e00\u4e2a\u6c27\u5206\u5b50\u5438\u9644\u7269\u76842p\u7535\u5b50\u548c\u91d1\u5c5e\u7684s\u8f68\u9053\u7535\u5b50\u76f8\u63a5\u89e6\u65f6\uff0c\u5f3a\u5171\u4ef7\u952e\u5bfc\u81f4\u7684\u4f4e\u7684\u6c27\u5206\u5b50\u5438\u9644\u7269\u6d3b\u6027\u88ab\u7834\u574f\uff0c\u5f62\u6210\u8d1f\u4e8c\u4ef7\u72b6\u6001\u3002\u4f46\u662f\uff0cO2<\/sub>\u5206\u5b50\u7528d\u7535\u5b50\u5438\u9644\u8d35\u91d1\u5c5e\uff0c2p\u7535\u5b50\u7684\u7535\u5b50\u8026\u5408\u7ed9d\u7535\u5b50\u5bfc\u81f4\u4e0d\u540c\u5f3a\u5ea6\u7684\u5316\u5b66\u952e\u751f\u6210\u3002\u5982\u679c\u8d35\u91d1\u5c5ed\u5e26\u4f4e\u4e8e\u8d39\u7c73\u80fd\u7ea7\uff0cp-d\u8026\u5408\u7684\u53cd\u952e\u72b6\u6001\u4f1a\u5b8c\u5168\u586b\u5145d\u7535\u5b50\u5e76\u4e14\u5f88\u5c11\u6709\u7535\u5b50\u4ece\u91d1\u5c5e\u8f6c\u79fb\u5230O2<\/sub>\u5438\u9644\u7269\u3002\u5c0f\u7535\u8377\u8f6c\u79fb\u5bfc\u81f4\u5f31\u7ed3\u5408(\u5c0f\u7684\u5438\u9644\u80fd)\uff0c\u8fd9\u4e0d\u8db3\u4ee5\u6253\u7834O-O\u952e\u3002O2<\/sub>\u5438\u9644\u7269\u4ecd\u65e7\u662f\u4f4e\u6d3b\u6027\u7684\u3002\u4f8b\u5982\uff0cO2<\/sub>\u7684\u952e\u5230\u91d1\u8868\u9762\u8981\u6bd4O2<\/sub>\u5206\u5b50\u4e2d\u7684O-O\u952e\u5f31\uff0c\u4ee5\u81f3\u4e8e\u6c27\u6c14\u5f88\u96be\u6c27\u5316\u91d1\u3002<\/p>\n

3.2 \u5bb9\u5dee\u56e0\u5b50\u548ceg<\/sub>\u7535\u5b50\u6570<\/strong><\/p>\n

d\u5e26\u7406\u8bba\u5bf9\u5438\u9644\u80fd\u4e0ed\u5e26\u4e2d\u5fc3\u7684\u5173\u7cfb\u63d0\u4f9b\u4e86\u4e00\u79cd\u5206\u5b50\u6c34\u5e73\u7684\u7406\u89e3\u3002\u8fd9\u79cd\u5b9a\u91cf\u5206\u6790\u7ed3\u6784\u4e0e\u6d3b\u6027\u4e4b\u95f4\u7684\u5173\u7cfb\u8868\u73b0\u51fa\u4e86\u7ed3\u6784\u548c\/\u6216\u5143\u7d20\u63cf\u8ff0\u76f8\u7b26\u7684\u50ac\u5316\u884c\u4e3a\u3002\u6700\u8fd1\uff0c\u5982\u56fe5\u6240\u793a\uff0cy.shao-horn\u7b49\u4eba\u603b\u7ed3\u4e86\u9499\u949b\u77ff\u6c27\u5316\u7269\u7684OER\u6d3b\u6027\uff0c\u5e76\u5bf9\u5176\u8fdb\u884c\u4e86\u5206\u7c7b\u63cf\u8ff0\u3002\u5b83\u4eec\u6f14\u793a\u4e86\u5982\u4f55\u4f7f\u7528\u7edf\u8ba1\u5b66\u4e60\u6765\u89e3\u51b3OER\u6d3b\u6027\u63cf\u8ff0\u4e2d\u7684\u6b67\u4e49\u3002\u57fa\u4e8e\u56e0\u5b50\u5206\u6790\uff0c\u4ed6\u4eec\u5c06\u7535\u8377\u8f6c\u79fb\u80fd\u91cf\u768414\u4e2a\u7b5b\u9009\u56e0\u5b50\u7b80\u5316\u4e3a5\u4e2a\u4e3b\u8981\u7b5b\u9009\u56e0\u5b50\uff0c\u7535\u8377\u8f6c\u79fb\u80fd\uff0cMadelung\u7535\u4f4d\uff0c\u91d1\u5c5e\u6c27\u952e\u957f\u5ea6\uff0ceg<\/sub>\u7535\u5b50\u548cd\u7535\u5b50\u3002\u8fd95\u4e2a\u4e3b\u8981\u7b5b\u9009\u56e0\u5b50\u4e5f\u53ef\u4ee5\u7528\u5438\u9644\u80fd\u6765\u89e3\u91ca\u3002\u91d1\u5c5e-\u6c27\u952e\u957f\u548c\u5bb9\u8bb8\u56e0\u5b50\u4e3b\u8981\u8868\u73b0\u5728\u5438\u9644\u548c\u50ac\u5316\u5242\u8868\u9762\u7684\u5438\u9644\u80fd\u7684\u7ed3\u6784\u6548\u5e94\uff0c\u800cd\u7535\u5b50\u548ceg<\/sub>\u7535\u5b50\u5219\u53cd\u6620\u4e86\u5143\u7d20\u7ec4\u6210\u7684\u4f5c\u7528\u3002<\/p>\n

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4.\u5c55\u671b<\/strong><\/p>\n

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\u6587\u732e\u94fe\u63a5\uff1a<\/strong>Adsorption-Energy-BasedActivity Descriptors for Electrocatalysts in Energy Storage Applications<\/a>\uff08National Science Review, 2017, DOI:10.1093\/nsr\/nwx055\uff09<\/p>\n

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