{"id":249003,"date":"2023-04-09T05:59:35","date_gmt":"2023-04-08T21:59:35","guid":{"rendered":"\/\/m.iemloyee.com\/?p=249003"},"modified":"2023-04-06T13:59:44","modified_gmt":"2023-04-06T05:59:44","slug":"%e5%a4%8d%e6%97%a6%e5%a4%a7%e5%ad%a6%e5%be%90%e6%98%95nat-commun-%ef%bc%9a%e7%b2%be%e7%a1%ae%e8%ae%a1%e7%ae%97%e5%90%b8%e9%99%84%e5%88%86%e5%ad%90-%e9%87%91%e5%b1%9e%e8%a1%a8%e9%9d%a2%e7%9a%84","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=249003","title":{"rendered":"\u590d\u65e6\u5927\u5b66\u5f90\u6615Nat. Commun.\uff1a\u7cbe\u786e\u8ba1\u7b97\u5438\u9644\u5206\u5b50-\u91d1\u5c5e\u8868\u9762\u7684\u76f8\u4e92\u4f5c\u7528\u53ca\u5176\u5728\u94dc\u8868\u9762CO2RR\u4e2d\u7684\u5e94\u7528"},"content":{"rendered":"<p><strong>\u4e00\u3001\u3010\u5bfc\u8bfb\u3011<\/strong><\/p>\n<p>\u94dc\u57fa\u50ac\u5316\u5242\u5728\u8bb8\u591a\u5de5\u4e1a\u50ac\u5316\u8fc7\u7a0b\u4e2d\u53d1\u6325\u7740\u81f3\u5173\u91cd\u8981\u7684\u4f5c\u7528\uff0c\u5982\u7528\u4e8e\u6c34\u6c14\u8f6c\u6362\u53cd\u5e94\u7684\u50ac\u5316\u5242\uff0c\u4ee5\u53ca\u7532\u9187\u5408\u6210\u7684\u50ac\u5316\u5242\u7b49\u3002\u6700\u8fd1\uff0c\u94dc\u5df2\u6210\u4e3a\u7528\u4e8e\u4e8c\u6c27\u5316\u78b3\u8fd8\u539f\u53cd\u5e94\uff08CO<sub>2<\/sub>RR\uff09\u7684\u9ad8\u6f5c\u529b\u7535\u50ac\u5316\u5242\u7684\u5173\u952e\u6210\u5206\uff0c\u4ee5\u751f\u4ea7\u6709\u4ef7\u503c\u7684\u71c3\u6599\u548c\u5316\u5b66\u54c1\u3002\u5728\u8fd9\u4e9b\u91cd\u8981\u50ac\u5316\u8fc7\u7a0b\u7684\u7814\u7a76\u548c\u53d1\u5c55\u4e2d\uff0c\u7b2c\u4e00\u539f\u7406\u8ba1\u7b97\u5728\u7406\u89e3\u673a\u7406\u548c\u5b9e\u73b0\u50ac\u5316\u5242\u7684\u5408\u7406\u8bbe\u8ba1\u65b9\u9762\u8d77\u7740\u5173\u952e\u4f5c\u7528\u3002\u5728\u91cf\u5b50\u5316\u5b66\u6216\u8ba1\u7b97\u6750\u6599\u79d1\u5b66\u4e2d\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u662f\u5b9a\u91cf\u7406\u89e3\u548c\u53d1\u5c55\u590d\u6742\u7cfb\u7edf\u7684\u6700\u5e38\u7528\u65b9\u6cd5\u3002\u901a\u5e38\uff0c\u6742\u5316\u6cdb\u51fd\u88ab\u5e7f\u6cdb\u7528\u4e8e\u5177\u6709\u5b9a\u57df\u7535\u5b50\u7684\u5206\u5b50\u548c\u56fa\u4f53\uff0c\u800c\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c\u6cdb\u51fd\uff08GGAs\uff09\u901a\u5e38\u8db3\u4ee5\u7528\u4e8e\u5177\u6709\u79bb\u57df\u7535\u5b50\u7684\u5927\u5757\u548c\u8868\u9762\u91d1\u5c5e\u3002\u7136\u800c\uff0c\u7531\u4e8e\u591a\u76f8\u50ac\u5316\u4f53\u7cfb\u540c\u65f6\u5305\u542b\u91d1\u5c5e\u8868\u9762\u548c\u5438\u9644\u5206\u5b50\uff08\u6216\u5206\u5b50\u788e\u7247\uff09\uff0c\u4f7f\u5f97\u6cdb\u51fd\u7684\u9009\u62e9\u53d8\u5f97\u975e\u5e38\u56f0\u96be\u3002<\/p>\n<p><strong>\u00a0<\/strong><strong>\u4e8c\u3001\u3010\u6210\u679c\u63a0\u5f71\u3011<\/strong><\/p>\n<p>\u8fd1\u65e5\uff0c<strong>\u590d\u65e6\u5927\u5b66\u5f90\u6615\u6559\u6388<\/strong>\u56e2\u961f\u7ee7\u7eed\u53d1\u5c55\u4e86\u8bfe\u9898\u7ec4\u81ea\u4e3b\u7814\u53d1\u7684XO\u7ec4\u5408\u65b9\u6cd5\uff0c\u4ee5\u57fa\u4e8e\u5468\u671f\u6027\u8fb9\u754c\u6761\u4ef6\uff08PBC\uff09\u7684GGA\u6cdb\u51fd\u8ba1\u7b97\u4e3a\u5e95\u5c42\uff0c\u6d3b\u6027\u4e2d\u5fc3\u53cc\u6742\u5316XYG3\u6cdb\u51fd\u7c07\u6a21\u578b\u8ba1\u7b97\u4e3a\u9ad8\u5c42\uff0c\u63d0\u51fa\u4e86\u4e00\u79cd\u9002\u7528\u4e8e\u91d1\u5c5e\u8868\u9762\u50ac\u5316\u4f53\u7cfb\u7684\u7ec4\u5408\u65b9\u6cd5XO-PBC(XYG3\uff1aGGA)\u3002\u901a\u8fc7\u4e0e\u4e00\u7cfb\u5217\u5438\u9644\u80fd\u548c\u8868\u9762\u53cd\u5e94\u80fd\u5792\u7684\u5b9e\u9a8c\u503c\u5bf9\u7167\uff0c\u9a8c\u8bc1\u4e86XO-PBC(XYG3\uff1aGGA)\u7684\u7cbe\u5ea6\uff0c\u7136\u540e\u5c06\u8be5\u65b9\u6cd5\u5e94\u7528\u4e8e\u94dc\u5355\u6676\u7535\u6781\u4e0a\u7684CO2\u7535\u8fd8\u539f\u4f53\u7cfb\uff0c\u51c6\u786e\u5730\u9884\u6d4b\u4e86\u5e73\u8861\u7535\u4f4d\u548c\u7535\u8fd8\u539f\u8fc7\u7535\u4f4d\u3002\u7814\u7a76\u4eba\u5458\u9884\u8ba1\uff0c\u8be5\u7ec4\u5408\u65b9\u6848\u7684\u7b80\u6d01\u6613\u7528\u6027\uff0c\u5c06\u6781\u5927\u5730\u63d0\u9ad8\u7cbe\u786e\u9884\u6d4b\u591a\u76f8\u50ac\u5316\u4e2d\u5206\u5b50-\u8868\u9762\u76f8\u4e92\u4f5c\u7528\u7684\u80fd\u529b\u3002\u76f8\u5173\u7814\u7a76\u6210\u679c\u4ee5\u201c<strong>Accurate descriptions of molecule-surface interactions in electrocatalytic CO<sub>2<\/sub> reduction on the copper surfaces<\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728\u56fd\u9645\u77e5\u540d\u671f\u520a<strong><em>Nature Communications<\/em><\/strong>\u4e0a\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-249004\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/0-21.png\" alt=\"\" width=\"600\" height=\"346\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/0-21.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/0-21-300x173.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u4e09\u3001\u3010\u6838\u5fc3\u521b\u65b0\u70b9\u3011<\/strong><\/p>\n<p>\u53cc\u6742\u5316\u6cdb\u51fdXYG3\u4e0e\u5468\u671f\u6027GGA\u6cdb\u51fd\u7684\u7ed3\u5408\uff0c\u5b9e\u73b0\u4e86\u7cbe\u786e\u63cf\u8ff0\u5206\u5b50-\u8868\u9762\u76f8\u4e92\u4f5c\u7528\uff0c\u5e76\u5728\u5b9e\u9645\u5e94\u7528\u4e2d\u663e\u8457\u6539\u5584\u4e86\u7406\u8bba\u6a21\u62df\u591a\u76f8\u50ac\u5316\u8fc7\u7a0b\u7684\u51c6\u786e\u6027\u3002<\/p>\n<p><strong>\u00a0<\/strong><strong>\u56db\u3001\u3010\u6570\u636e\u6982\u89c8\u3011<\/strong><\/p>\n<p><strong>\u00a0<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-249005\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/1-21.png\" alt=\"\" width=\"600\" height=\"136\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/1-21.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/1-21-300x68.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/strong><\/p>\n<p><strong>\u56fe<\/strong><strong>1\u00a0 <\/strong><strong>\u591a\u76f8\u50ac\u5316\u7684\u51c6\u786e\u63cf\u8ff0<\/strong><strong> \u00a9 The Authors<\/strong><\/p>\n<p>\uff08a\uff09\u91d1\u5c5e\u8868\u9762\u50ac\u5316\u7684\u7279\u70b9\u3002<\/p>\n<p>\uff08b\uff09\u91d1\u5c5e\u8868\u9762\u50ac\u5316\u4e2d\u7684Born-Haber\u5faa\u73af\u3002<\/p>\n<p><strong>\u00a0<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-249006\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/2-22.png\" alt=\"\" width=\"600\" height=\"478\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/2-22.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/2-22-300x239.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>2\u00a0 <\/strong><strong>\u8ba1\u7b97\u5438\u9644\u80fd\u7684\u591a\u5c42\u7ea7\u6a21\u578b\u548c\u65b9\u6cd5<\/strong><strong> \u00a9 The Authors<\/strong><\/p>\n<p>\uff08a\uff09\u5728XYG3\uff1aGGA\u65b9\u6cd5\u4e2d\uff0c\u4e00\u65b9\u9762\u901a\u8fc7\u9ad8\u6548\u7684\u542b\u8272\u6563\u6821\u6b63\u7684\u5468\u671f\u6027GGA\u6cdb\u51fd(L=GGA+D)\u4f5c\u4e3a\u4f4e\u5c42(PBC@L)\uff0c\u8003\u8651\u5ef6\u5c55\u91d1\u5c5e\u8868\u9762\u79bb\u57df\u7684\u7279\u70b9\uff1b\u53e6\u4e00\u65b9\u9762\uff0cGGA\u63cf\u8ff0\u5b9a\u57df\u6027\u5438\u9644\u952e\u6240\u4ea7\u751f\u7684\u8bef\u5dee\u5219\u53ef\u4ee5\u5728\u5d4c\u5165\u7c07\uff08Cluster@H\uff09\u4e0a\u7531XYG3\u8fdb\u884c\u6821\u6b63\u3002<\/p>\n<p>\uff08b-c\uff09Cu\uff08111\uff09\u548cCu\uff08100\uff09\u9762\u91c7\u7528\u7684\u5d4c\u5165\u7c07\u6784\u578b\u3002<\/p>\n<p><strong>\u00a0<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-249007\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/3-23.png\" alt=\"\" width=\"600\" height=\"476\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/3-23.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/3-23-300x238.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>3 \u00a0<\/strong><strong>\u7cbe\u5ea6\u6d4b\u8bd5\u96c6<\/strong><strong> \u00a9 The Authors<\/strong><\/p>\n<p>\uff08a\uff09Cu\uff08111\uff09\u8868\u9762CO\u7684\u6700\u4f18\u5438\u9644\u4f4d\u70b9\u3002<\/p>\n<p>\uff08b\uff09CO\u3001H\u3001O\u5728Cu\uff08111\uff09\u8868\u9762\u7684\u5438\u9644\u80fd\uff0cNH<sub>3<\/sub>\u5728Cu\uff08100\uff09\u8868\u9762\u7684\u5438\u9644\u80fd\u7684\u8ba1\u7b97\u8bef\u5dee\u3002<\/p>\n<p>\uff08c\uff09\u53cc\u9f7f\u548c\u5355\u9f7f\u7532\u9178\u81ea\u7531\u57fa\u5728Cu\uff08111\uff09\u8868\u9762\u4e0a\u7684\u5438\u9644\u80fd\u3002<\/p>\n<p>\uff08d\uff09Cu\uff08111\uff09\u8868\u9762H<sub>2<\/sub>\u89e3\u79bb\u5438\u9644\u548c\u8131\u9644\u80fd\u5792\u7684\u8ba1\u7b97\u8bef\u5dee\u3002<\/p>\n<p><strong>\u00a0<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-249008\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/4-20.png\" alt=\"\" width=\"600\" height=\"354\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/4-20.png 600w, \/\/m.iemloyee.com\/wp-content\/uploads\/2023\/03\/4-20-300x177.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>4 \u00a0XO-PBC(XYG3<\/strong><strong>\uff1a<\/strong><strong>PBE-D3BJ)<\/strong><strong>\u65b9\u6cd5\u5e94\u7528\u4e8e\u94dc\u5355\u6676\u7535\u6781\u4e0a<\/strong><strong>CO<sub>2<\/sub><\/strong><strong>\u7535\u8fd8\u539f\u4f53\u7cfb\u3002<\/strong><strong> \u00a9 The Authors<\/strong><\/p>\n<p>Cu\uff08111\uff09\u548cCu\uff08100\uff09\u5355\u6676\u7535\u6781\u4e0aCO<sub>2<\/sub>\u8fd8\u539f\u6210CO\u7684\u81ea\u7531\u80fd\u56fe\u3002<\/p>\n<p><strong>\u00a0<\/strong><strong>\u4e94\u3001\u3010\u6210\u679c\u542f\u793a\u3011<\/strong><\/p>\n<p>\u603b\u4e4b\uff0c\u901a\u8fc7\u7ed3\u5408\u53cc\u6742\u5316XYG3\u6cdb\u51fd\u548c\u5468\u671f\u6027GGA\u6cdb\u51fd\uff08XYG3:GGA\uff09\uff0c\u5df2\u7ecf\u5b9e\u73b0\u4e86\u94dc\u57fa\u591a\u76f8\u50ac\u5316\u8fc7\u7a0b\u7684\u7cbe\u786e\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u3002\u4ee5\u4e00\u7cfb\u5217\u7cbe\u786e\u7684\u5b9e\u9a8c\u503c\u4f5c\u4e3a\u6d4b\u8bd5\u96c6\uff0c\u8bc1\u660e\u4e86XYG3:PBE-D3BJ\u65b9\u6cd5\u7684\u51c6\u786e\u6027\u3002\u8be5\u6d4b\u8bd5\u96c6\u5305\u62ecCO\u6700\u7a33\u5b9a\u5438\u9644\u4f4d\u70b9\uff0cCO\u3001H\u3001O\u548cNH<sub>3<\/sub>\u7684\u5438\u9644\u80fd\uff0c\u4ee5\u53caCu\uff08111\uff09\u8868\u9762\u4e0aH<sub>2<\/sub>\u89e3\u79bb\u5438\u9644\u548c\u8131\u9644\u7684\u6d3b\u5316\u52bf\u5792\u3002\u5c06XO-PBC(XYG3\uff1aPBE-D3BJ)\u65b9\u6cd5\u5e94\u7528\u4e8e\u94dc\u5355\u6676\u7535\u6781\u4e0a\u7684CO2\u7535\u8fd8\u539f\u4f53\u7cfb\uff0c\u51c6\u786e\u5730\u9884\u8a00\u4e86\u5e73\u8861\u7535\u4f4d\u548c\u7535\u8fd8\u539f\u8fc7\u7535\u4f4d\u3002\u800cGGA\u6cdb\u51fd\u7684\u9884\u6d4b\u7ed3\u679c\u5219\u5b58\u5728\u8f83\u5927\u7684\u8bef\u5dee\u3002PBE-D3BJ\u751a\u81f3\u9884\u8a00\u4e86\u9519\u8bef\u7684\u7535\u4f4d\u9650\u5236\u6b65\u3002\u7531\u9ad8\u6548\u7684\u80fd\u91cf\u3001\u68af\u5ea6\u548cHessians\u7b97\u6cd5\u9a71\u52a8\u7684XO\u6846\u67b6\uff0c\u63d0\u4f9b\u4e86\u4e00\u79cd\u7b80\u6d01\u6613\u884c\u7684\u9014\u5f84\uff0c\u7ec4\u5408\u5404\u65b9\u9762\u6700\u4f73\u7684\u65b9\u6cd5\u3002\u9274\u4e8e\u5438\u9644\u952e\u7684\u5b9a\u57df\u6027\u548c\u8be5\u65b9\u6cd5\u7684\u7b80\u5355\u6613\u884c\u6027\uff0c\u7814\u7a76\u8005\u671f\u671b\u80fd\u591f\u5c06\u5176\u6269\u5c55\u81f3\u5176\u4ed6\u591a\u76f8\u50ac\u5316\u4f53\u7cfb\u4e2d\uff0c\u51c6\u786e\u5730\u9884\u6d4b\u5206\u5b50-\u91d1\u5c5e\u8868\u9762\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u4ece\u800c\u4e3a\u8fdb\u4e00\u6b65\u5b9e\u73b0\u5de5\u4e1a\u50ac\u5316\u5242\u548c\u7535\u6781\u6750\u6599\u7684\u7406\u6027\u8bbe\u8ba1\u63d0\u4f9b\u6709\u529b\u7684\u652f\u6301\u3002<\/p>\n<p><strong>\u539f\u6587\u8be6\u60c5<\/strong>\uff1a<a href=\"https:\/\/www.nature.com\/articles\/s41467-023-36695-7\" target=\"_blank\" rel=\"noopener\">Accurate descriptions of molecule-surface interactions in electrocatalytic CO<sub>2<\/sub> reduction on the copper surfaces<\/a> (<em>Nat. Commun.<\/em> <strong>2023<\/strong>, 14, 936)<\/p>\n<p>\u672c\u6587\u7531\u5927\u5175\u54e5\u4f9b\u7a3f\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4e00\u3001\u3010\u5bfc\u8bfb\u3011 \u94dc\u57fa\u50ac\u5316\u5242\u5728\u8bb8\u591a\u5de5\u4e1a\u50ac\u5316\u8fc7\u7a0b\u4e2d\u53d1\u6325\u7740\u81f3\u5173\u91cd\u8981\u7684\u4f5c\u7528\uff0c\u5982\u7528\u4e8e\u6c34\u6c14\u8f6c\u6362\u53cd\u5e94\u7684\u50ac\u5316\u5242\uff0c\u4ee5\u53ca\u7532\u9187\u5408\u6210\u7684\u50ac\u5316\u5242\u7b49\u3002\u6700\u8fd1\uff0c\u94dc\u5df2\u6210\u4e3a\u7528\u4e8e\u4e8c\u6c27\u5316\u78b3\u8fd8\u539f\u53cd\u5e94\uff08CO2&#8230;<\/p>\n","protected":false},"author":1004,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[],"class_list":["post-249003","post","type-post","status-publish","format-standard","hentry","category-jiedu"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/249003"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/1004"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=249003"}],"version-history":[{"count":1,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/249003\/revisions"}],"predecessor-version":[{"id":249009,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/249003\/revisions\/249009"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=249003"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=249003"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=249003"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}