{"id":145695,"date":"2018-07-12T06:30:50","date_gmt":"2018-07-11T22:30:50","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=145695"},"modified":"2018-07-12T09:36:27","modified_gmt":"2018-07-12T01:36:27","slug":"%e5%be%b7%e5%b7%9e%e5%a4%a7%e5%ad%a6%e5%88%98%e8%bf%9c%e8%b6%8ajacs%ef%bc%9a%e7%a0%94%e7%a9%b6%e4%ba%8c%e7%bb%b4%e6%9d%90%e6%96%99%e7%94%b5%e5%8c%96%e5%ad%a6%e5%8f%8d%e5%ba%94%e6%97%b6%e9%a1%bb","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=145695","title":{"rendered":"\u5fb7\u5dde\u5927\u5b66\u5218\u8fdc\u8d8aJACS\uff1a\u7814\u7a76\u4e8c\u7ef4\u6750\u6599\u7535\u5316\u5b66\u53cd\u5e94\u65f6\u987b\u8003\u8651\u6750\u6599\u7535\u8377\u7684\u5f3a\u70c8\u5f71\u54cd"},"content":{"rendered":"<p>\u4e8c\u7ef4\u6750\u6599\u7535\u50ac\u5316\u5242\u662f\u76ee\u524d\u7814\u7a76\u7684\u70ed\u95e8\u4e4b\u4e00\u3002\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08Density Functional Theory, DFT\uff09\u5df2\u7ecf\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u7814\u7a76\u50ac\u5316\u673a\u7406\u3002\u7136\u800c\uff0c\u76ee\u524d\u5927\u90e8\u5206\u7684\u8ba1\u7b97\u7814\u7a76\uff0c\u5374\u5ffd\u7565\u4e86\u6750\u6599\u7535\u8377\u5bf9\u7535\u5316\u5b66\u53cd\u5e94\u7684\u5f71\u54cd\u3002\u6587\u7ae0\u53d1\u73b0\u8fd9\u79cd\u5f71\u54cd\u6bd4\u4e09\u7ef4\u60c5\u51b5\u66f4\u52a0\u5f3a\u70c8\uff0c\u6839\u6e90\u4e8e\u4e8c\u7ef4\u6750\u6599\u7684\u7279\u6b8a\u7535\u5b50\u7ed3\u6784\u3002\u56e0\u6b64\uff0c\u5728\u7814\u7a76\u4e8c\u7ef4\u6750\u6599\u7535\u5316\u5b66\u53cd\u5e94\u65f6\uff0c\u5fc5\u987b\u8003\u8651\u6750\u6599\u7535\u8377\u7684\u5f71\u54cd\u3002<\/p>\n<p>Donghoon Kim, Jianjian Shi, and Yuanyue Liu:<\/p>\n<p>\u201cSubstantial Impact of Charge on Electrochemical Reactions of Two-Dimensional Materials\u201d, JACS, 2018, DOI: 10.1021\/jacs.8b03002<\/p>\n<p>https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.8b0300<\/p>\n<p><strong>1.\u00a0\u7814\u7a76\u80cc\u666f:<\/strong><\/p>\n<p>\u4e8c\u7ef4\uff082D\uff09\u6750\u6599\u5df2\u7ecf\u6210\u4e3a\u975e\u5e38\u5177\u6709\u524d\u666f\u7684\u7535\u50ac\u5316\u6750\u6599\u3002\u5982\u63ba\u6742\u7684\u77f3\u58a8\u70ef\u53ef\u4ee5\u6709\u6548\u5730\u4fc3\u4f7f\u71c3\u6599\u7535\u6c60\u548c\u91d1\u5c5e-\u7a7a\u6c14\u7535\u6c60\u4e2d\u7684\u6c27\u8fd8\u539f\u53cd\u5e94\uff08ORR\uff09,\u6c34\u5206\u89e3\u4e2d\u7684\u6790\u6c22\u53cd\u5e94\uff08HER\uff09\u548c\u6790\u6c27\u53cd\u5e94\uff08OER\uff09\uff0c\u4ee5\u53ca\u4e8c\u6c27\u5316\u78b3\u8fd8\u539f\u53cd\u5e94\uff08CO<sub>2<\/sub>R\uff09\u5c06\u6e29\u5ba4\u6c14\u4f53\u8f6c\u5316\u4e3a\u66f4\u4e3a\u6709\u7528\u7684\u4ea7\u7269\u3002\u53c8\u59822D\u8fc7\u6e21\u91d1\u5c5e\u4e8c\u786b\u5316\u7269\u662f\u975e\u5e38\u9ad8\u6548\u7684HER, CO<sub>2<\/sub>R\u7684\u7535\u50ac\u5316\u6750\u6599\u3002\u4e3a\u4e86\u8fdb\u4e00\u6b65\u53d1\u5c552D\u7535\u50ac\u5316\u6750\u6599\uff0c\u66f4\u6df1\u5165\u5730\u7406\u89e3\u7535\u50ac\u5316\u673a\u5236\uff0c\u7cbe\u786e\u7684\u539f\u5b50\u6a21\u62df\u6210\u4e3a\u4e86\u91cd\u8981\u7684\u7814\u7a76\u9014\u7ecf\u3002<\/p>\n<p>\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u5df2\u7ecf\u5e7f\u6cdb\u5e94\u7528\u4e8e\u7814\u7a762D\u7535\u50ac\u5316\u6750\u6599\u3002\u5148\u524d\u4e3a\u4e86\u8ba1\u7b97\u7b80\u4fbf\uff0c\u901a\u5e38\u5047\u8bbe\u6750\u6599\u5448\u7535\u4e2d\u6027\uff0c\u5728\u6b64\u6211\u4eec\u628a\u5b83\u79f0\u4e3a\u7535\u4e2d\u6027\u65b9\u6cd5\uff08charge-neutral method, cnm\uff09\u3002\u5728\u8fd9\u79cd\u65b9\u6cd5\u91cc\uff0c\u7531\u4e8e\u5438\u9644\u7269\u7684\u53d8\u5316\uff0c\u50ac\u5316\u6750\u6599\u7684\u8d39\u7c73\u80fd\u7ea7\u4f1a\u968f\u7740\u53cd\u5e94\u7684\u8fdb\u884c\u800c\u53d8\u5316\u3002\u7136\u800c\uff0c\u5728\u5b9e\u9645\u7684\u7535\u5316\u5b66\u53cd\u5e94\u4e2d\uff0c\u50ac\u5316\u5242\u7684\u8d39\u7c73\u80fd\u7ea7\u662f\u88ab\u7535\u6781\u7535\u4f4d\u6240\u56fa\u5b9a\u7684\uff0c\u8fd9\u4f7f\u5f97\u50ac\u5316\u5242\u901a\u8fc7\u548c\u7535\u6781\u4ea4\u6362\u7535\u8377\u800c\u5e26\u7535\uff0c\u800c\u4e14\u6240\u5e26\u7535\u8377\u4f1a\u968f\u7740\u53cd\u5e94\u800c\u53d8\u5316\u3002\u56e0\u6b64\uff0c\u5f88\u6709\u5fc5\u8981\u5bf9\u4f20\u7edf\u7684\u7535\u4e2d\u6027\u65b9\u6cd5\u7684\u7cbe\u786e\u6027\u8fdb\u884c\u8861\u91cf\uff0c\u540c\u65f6\u5bf9\u88ab\u6b64\u65b9\u6cd5\u6240\u5ffd\u7565\u7684\u7535\u8377\u5f71\u54cd\u8fdb\u884c\u8bc4\u4f30\u3002<\/p>\n<p><strong><b>2. \u7ed3\u679c\u548c\u8ba8\u8bba<\/b><\/strong><\/p>\n<p>\u6587\u7ae0\u91c7\u7528\u4e86\u5e38\u7535\u52bf\u65b9\u6cd5\uff08constant-potential method\uff0ccpm\uff09\uff0c\u8ba1\u7b97\u4e86\u6c22\u5728\u5e38\u89c1\u76842D\u548c\u4e09\u7ef4(3D)\u50ac\u5316\u6750\u6599\u4e0a\u7684\u5438\u9644\u81ea\u7531\u80fd\u0394G\uff0c\u5e76\u548c\u4f20\u7edf\u7684\u7535\u4e2d\u6027\u65b9\u6cd5\u7684\u8ba1\u7b97\u7ed3\u679c\u8fdb\u884c\u5bf9\u6bd4\u3002\u5e38\u7535\u52bf\u65b9\u6cd5\u80fd\u591f\u81ea\u52a8\u8c03\u6574\u50ac\u5316\u6750\u6599\u7684\u7535\u8377\uff0c\u4f7f\u5f97\u50ac\u5316\u6750\u6599\u7684\u8d39\u7c73\u80fd\u59cb\u7ec8\u548c\u7535\u6781\u7535\u538b\u76f8\u5339\u914d\uff0c\u4ece\u800c\u514b\u670d\u4e86\u4f20\u7edf\u7684\u7535\u4e2d\u6027\u65b9\u6cd5\u7684\u95ee\u9898\uff08\u5ffd\u7565\u7535\u8377\u5f71\u54cd\uff09\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-145696 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72471-7.png\" alt=\"\" width=\"600\" height=\"500\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72471-7.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72471-7-300x250.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\">\u56fe1<\/p>\n<p>\u56fe1\u7ed9\u51fa\u4e86\u51e0\u79cd\u5177\u6709\u4ee3\u8868\u6027\u7684\u6c2e\u63ba\u6742\u77f3\u58a8\u70ef\u7684\u7ed3\u6784\u3002\u56fe2a\u7ed9\u51fa\u4e86\u5e38\u7535\u52bf\u65b9\u6cd5\u548c\u7535\u4e2d\u6027\u65b9\u6cd5\u4e24\u79cd\u8ba1\u7b97\u65b9\u6cd5\u5f97\u51fa\u7684\u0394G\u3002\u4ece\u56fe2a\u53ef\u4ee5\u770b\u51fa2D\u6750\u6599\u7684\u4e24\u79cd\u65b9\u6cd5\u7b97\u51fa\u7684\u0394G\u503c\u6709\u660e\u663e\u7684\u4e0d\u540c\uff0c\u5c24\u5176\u662f\u5728\u9ad8\u7535\u538b\uff08U\uff09\u6761\u4ef6\u4e0b\u3002\u4f8b\u5982\uff1a\u5728U=1.23 V, \u5bf9\u4e8eZ\u548cA \u578bN\u63ba\u6742\u77f3\u58a8\u70ef\u6750\u6599\u91c7\u7528\u4f20\u7edf\u7684\u7535\u4e2d\u6027\u65b9\u6cd5\u8ba1\u7b97\u5f97\u5230\u7684\u0394G\u5206\u522b\u4e3a0.47 eV \u548c1.79 eV\uff0c\u8fd9\u4e00\u7ed3\u679c\u8868\u660eH\u4e0d\u4f1a\u5438\u9644\u5728N\u4e0a\u3002\u7136\u800c\uff0c\u5e38\u7535\u52bf\u65b9\u6cd5\u8ba1\u7b97\u5f97\u5230\u7684\u0394G\u5206\u522b\u4e3a-0.25 eV\u548c-0.22 eV\uff0c\u8868\u660eH\u4f1a\u5438\u9644\u5728N\u4e0a\u3002\u7535\u8377\u5bf92D\u6750\u6599\u7684\u7535\u5316\u5b66\u53cd\u5e94\u6709\u5982\u6b64\u5927\u7684\u5f71\u54cd\uff0c\u56e0\u6b64\u5728\u8ba1\u7b97\u65f6\u5e94\u8be5\u91c7\u7528\u5e38\u7535\u52bf\u65b9\u6cd5\uff0c \u800c\u4e14\u6709\u5fc5\u8981\u91cd\u65b0\u8003\u8651\u5148\u524d\u57fa\u4e8e\u7535\u4e2d\u6027\u65b9\u6cd5\u5f97\u51fa\u76842D\u6750\u6599\u7684\u50ac\u5316\u673a\u5236\u3002\u6709\u8da3\u7684\u662f\uff0c\u7535\u8377\u5bf9\u6240\u6709\u6d4b\u8bd5\u76843D\u91d1\u5c5e\u6750\u6599\u5f71\u54cd\u90fd\u975e\u5e38\u5c0f\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-145697 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72472-7.png\" alt=\"\" width=\"600\" height=\"259\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72472-7.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72472-7-300x130.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\">\u56fe2<\/p>\n<p>\u00a0\u00a0\u00a0\u00a0\u00a0\u4e3a\u4e86\u7406\u89e3\u4e3a\u4ec0\u4e48\u968f\u7740\u6750\u6599\u7ef4\u5ea6\u7684\u51cf\u5c0f\u7535\u8377\u6548\u5e94\u53d8\u7684\u66f4\u5f3a\uff0c\u6211\u4eec\u628a|\u2206G<sub>cpm<\/sub>\u00a0&#8211; \u2206G<sub>cnm<\/sub>|<sub>\u00a0\u00a0<\/sub>\u5206\u89e3\u4e3a\u4e09\u4e2a\u8d21\u732e\u9879\uff0c\u5982\u56fe3a\u6240\u793a\u3002\u00a0\u7b2c\u4e00\u9879\u4e3aH\u5438\u9644\u7684\u6eb6\u5242\u6548\u5e94(<em><i>\u2206G<\/i><\/em><sub>1<\/sub>\u00a0&#8211; <em><i>\u2206G<\/i><\/em><sub>cnm<\/sub>)\uff0c\u7b2c\u4e8c\u9879\u4e3a\u4e2d\u6027\u548c\u5e26\u7535\u6750\u6599\u7684\u5316\u5b66\u6d3b\u6027\u5dee\u5f02(<em><i>\u2206G<\/i><\/em><sub>1<\/sub>\u00a0&#8211; <em><i>\u2206G<\/i><\/em><sub>2<\/sub>)\uff0c\u7b2c\u4e09\u9879\u4e3aH\u5438\u9644\u540e\u4e3a\u4e86\u5339\u914d\u7535\u6781\u7535\u538b\u800c\u9700\u8981\u7684\u7535\u5b50\u91cd\u6784\u80fd(<em><i>\u2206G<\/i><\/em><sub>3<\/sub>)\u3002\u6839\u636e\u8fd9\u4e2a\u5206\u89e3\uff0c\u6eb6\u5242\u6548\u5e94\u4e0eU\u65e0\u5173\uff0c\u5176\u4ed6\u4e24\u9879\u4f9d\u8d56U\u7684\u53d6\u503c\u3002\u56fe3b \u548c 3c\u7ed9\u51faZ\u578bN\u63ba\u6742\u77f3\u58a8\u70ef\u548cPt\u50ac\u5316\u6750\u6599\uff0c\u5404\u9879\u5bf9\u2206G<sub>cpm<\/sub>\u00a0&#8211; \u2206G<sub>cnm<\/sub>\u7684\u8d21\u732e\u3002\u7814\u7a76\u53d1\u73b0\uff0c\u2206G<sub>cpm<\/sub>\u00a0&#8211; \u2206G<sub>cnm<\/sub>\u4e0e\u4e2d\u6027\u548c\u5e26\u7535\u6750\u6599\u7684\u5316\u5b66\u6d3b\u6027\u5dee\u5f02\u5bc6\u5207\u76f8\u5173\uff0c\u800c\u6eb6\u5242\u6548\u5e94\u548c\u7535\u5b50\u91cd\u6784\u80fd\u5bf9\u5176\u8d21\u732e\u76f8\u5bf9\u8f83\u5c0f\u3002\u4ece\u56fe3b\u53ef\u770b\u51fa\uff0c 2D\u6750\u6599\u5728\u5411\u76ee\u6807U\u5145\u7535\u65f6\u5316\u5b66\u53cd\u5e94\u6d3b\u6027\u5177\u6709\u8f83\u5927\u7684\u53d8\u5316\uff0c\u8fd9\u5bfc\u81f4\u5927\u7684|\u2206G<sub>cpm<\/sub>\u00a0&#8211; \u2206G<sub>cnm<\/sub>|<sub>\u00a0<\/sub>\u3002\u5bf9\u6bd4\u4e4b\u4e0b\uff0c3D\u6750\u6599\u5316\u5b66\u53cd\u5e94\u6d3b\u6027\u7684\u6539\u53d8\u5fae\u5c0f\uff0c\u56e0\u6b64|\u2206G<sub>cpm<\/sub>\u00a0&#8211; \u2206G<sub>cnm<\/sub>|<sub>\u00a0<\/sub>\u4e5f\u662f\u5f88\u5c0f\u7684\u3002<img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-145698 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72473-7.png\" alt=\"\" width=\"600\" height=\"469\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72473-7.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72473-7-300x235.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\">\u56fe3<\/p>\n<p>\u4e3a\u4e86\u8fdb\u4e00\u6b65\u7406\u89e3\u4e3a\u4ec0\u4e482D\u6750\u6599\u7684\u5316\u5b66\u53cd\u5e94\u6d3b\u6027\u5bf9\u7535\u8377\u66f4\u52a0\u654f\u611f\uff0c\u6211\u4eec\u6bd4\u8f83\u4e862D\u6750\u6599\u548c3D\u91d1\u5c5e\u4e4b\u95f4\u7684\u7535\u5b50\u6001\u5bc6\u5ea6\uff08DOS\uff09\u3002\u56fe4\u4e3a Z\u578bN\u63ba\u6742\u77f3\u58a8\u70ef\u548cPt\u7684DOS\u3002\u5bf9\u4e8eZ\u578bN\u63ba\u6742\u77f3\u58a8\u70ef\uff08\u56fe4a\uff09\uff0c\u5f53\u6750\u6599\u5145\u7535\u5230\u76ee\u6807U\u65f6\uff0cDOS\u7684\u5360\u636e\u663e\u8457\u53d8\u5316\uff1b\u76f8\u53cd\uff0c\u5bf9\u4e8ePt\uff0c\u5373\u4f7f\u5728\u9ad8U = 1.23 V\u4e0b\uff0cDOS\u586b\u5145\u4ecd\u7136\u51e0\u4e4e\u76f8\u540c\u3002\u8fd9\u662f\u7531\u4e8e\uff0c\u4e0e3D\u91d1\u5c5e\u76f8\u6bd4\uff0c2D\u6750\u6599\u7279\u522b\u662f\u77f3\u58a8\u70ef\u7684\u201c\u91cf\u5b50\u7535\u5bb9\u201d\u5f88\u5c0f\u3002\u56e0\u6b64\uff0c\u4e3a\u4e86\u83b7\u5f97\u4e0e3D\u91d1\u5c5e\u7c7b\u4f3c\u7684\u7535\u8377\uff0c2D\u6750\u6599\u7684\u7535\u5b50\u6001\u5360\u636e\u9700\u8981\u663e\u8457\u53d8\u5316\u3002\u7531\u4e8e\u5316\u5b66\u53cd\u5e94\u6d3b\u6027\u53d7\u7535\u5b50\u6001\u5360\u636e\u5f3a\u70c8\u5f71\u54cd\uff0c\u6240\u4ee52D\u6750\u6599\u7684\u5316\u5b66\u53cd\u5e94\u6d3b\u6027\u5bf9\u7535\u8377\u66f4\u52a0\u654f\u611f\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"size-full wp-image-145699 aligncenter\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72474-7.png\" alt=\"\" width=\"600\" height=\"337\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72474-7.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2018\/07\/\u56fe\u72474-7-300x169.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\">\u56fe4<\/p>\n<p>\u867d\u7136\u8fd9\u91cc\u53ea\u8003\u8651H\u5438\u9644\uff0c\u4f46\u6587\u7ae0\u9884\u671f\u5bf9\u4e8e\u5176\u4ed6\u53cd\u5e94\uff0c2D\u6750\u6599\u4e2d\u7684\u7535\u8377\u6548\u5e94\u4e5f\u5f88\u5f3a\u3002<\/p>\n<p>\u9664\u4e86\u5bf9\u4f4e\u7ef4\u6750\u6599\u7535\u8377\u6548\u5e94\u7684\u57fa\u672c\u7406\u89e3\u4e4b\u5916\uff0c\u6b64\u5de5\u4f5c\u8fd8\u9610\u660e\u4e86\u77f3\u58a8\u70ef\u4e2d\u7684\u5404\u79cdN\u63ba\u6742\u662f\u5426\u5728\u6c34\u6eb6\u6db2\u7535\u5316\u5b66\u6761\u4ef6\u4e0b\u4e0eH\u952e\u5408\uff0c\u8fd9\u5bf9\u4e8e\u7406\u89e3\u50ac\u5316\u673a\u5236\u4ee5\u53ca\u8bbe\u8ba1\u50ac\u5316\u6750\u6599\u662f\u81f3\u5173\u91cd\u8981\u7684\u3002\u7531\u4e8e2D\u6750\u6599\u7535\u8377\u5bf9\u5176\u53cd\u5e94\u6709\u91cd\u5927\u5f71\u54cd\uff0c\u56e0\u6b64\u5728\u7814\u7a76\u4e2d\u4e0d\u80fd\u88ab\u5ffd\u7565\u3002<\/p>\n<p><strong>3.\u00a0\u5bfc\u5e08\u7b80\u4ecb<\/strong><\/p>\n<p>Yuanyue Liu group link:\u00a0<a href=\"https:\/\/sites.utexas.edu\/yuanyue-liu\/\"><u>https:\/\/sites.utexas.edu\/yuanyue-liu\/<\/u><\/a><\/p>\n<p>\u5218\u8fdc\u8d8a\u73b0\u4e3aThe University of Texas at Austin\u52a9\u7406\u6559\u6388\u30022008\u5e74\u83b7\u4e2d\u56fd\u79d1\u5b66\u6280\u672f\u5927\u5b66\u6750\u6599\u7cfb\u672c\u79d1\u5b66\u4f4d\uff0c2014\u5e74\u83b7\u7f8e\u56fd\u83b1\u65af\u5927\u5b66\u535a\u58eb\u5b66\u4f4d\uff0c\u4e4b\u540e\u5728\u56fd\u5bb6\u518d\u751f\u80fd\u6e90\u5b9e\u9a8c\u5ba4\uff08NREL\uff09\u548c\u52a0\u5dde\u7406\u5de5\u505a\u535a\u58eb\u540e\uff0c\u4e8e2017\u5e74\u516b\u6708\u52a0\u5165UT Austin\u3002\u4e3b\u8981\u4ece\u4e8b\u4f4e\u7ef4\/\u80fd\u6e90\/\u7535\u5b50\u6750\u6599\u7684\u7406\u8bba\u548c\u8ba1\u7b97\u7814\u7a76\u3002\u4ee5\u72ec\u7acb\u7b2c\u4e00\u4f5c\u8005\u6216\u901a\u8baf\u4f5c\u8005\u8eab\u4efd\u5728Nature Energy, PNAS, Science Advances, JACS, Angew., PRL, Nano Letters, ACS Nano\u7b49\u6742\u5fd7\u4e0a\u53d1\u8868\u591a\u7bc7\u6587\u7ae0\u3002<\/p>\n<p>\u672c\u6587\u7531\u77f3\u6e10\u6e10\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\u3002<\/p>\n<p>\u6750\u6599\u725b\u7f51\u4e13\u6ce8\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u53ca\u884c\u4e1a\u8fdb\u5c55\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<a href=\"http:\/\/www.cailiaoniu.com\/25127.html\" target=\"_blank\" rel=\"noopener\"><strong><b>\u70b9\u6211\u52a0\u5165\u7f16\u8f91\u90e8<\/b><\/strong><\/a>\u3002<\/p>\n<p>\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":"<p>\u4e8c\u7ef4\u6750\u6599\u7535\u50ac\u5316\u5242\u662f\u76ee\u524d\u7814\u7a76\u7684\u70ed\u95e8\u4e4b\u4e00\u3002\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08Density Functional Theory, DFT\uff09\u5df2\u7ecf\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u7814\u7a76\u50ac\u5316\u673a\u7406\u3002\u7136\u800c\uff0c\u76ee\u524d\u5927\u90e8\u5206&#8230;<\/p>\n","protected":false},"author":9133,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[],"class_list":["post-145695","post","type-post","status-publish","format-standard","hentry","category-jiedu"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/145695"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/9133"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=145695"}],"version-history":[{"count":6,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/145695\/revisions"}],"predecessor-version":[{"id":145973,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/145695\/revisions\/145973"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=145695"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=145695"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=145695"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}