{"id":73059,"date":"2017-03-28T14:00:14","date_gmt":"2017-03-28T06:00:14","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=73059"},"modified":"2017-03-27T23:25:21","modified_gmt":"2017-03-27T15:25:21","slug":"science%e9%87%8d%e7%a3%85%ef%bc%9a%e9%93%9c%e6%b0%a7%e5%8c%96%e9%94%8c%e5%82%ac%e5%8c%96co2%e5%8a%a0%e6%b0%a2%e8%bd%ac%e7%94%b2%e9%86%87%e7%9a%84%e6%b4%bb%e6%80%a7%e4%bd%8d%e7%82%b9%e7%a0%94%e7%a9%b6","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=73059","title":{"rendered":"Science\u91cd\u78c5\uff1a\u94dc\/\u6c27\u5316\u950c\u50ac\u5316CO2\u52a0\u6c22\u8f6c\u7532\u9187\u7684\u6d3b\u6027\u4f4d\u70b9\u7814\u7a76"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n

\u4f5c\u4e3a\u5bfc\u81f4\u6e29\u5ba4\u6548\u5e94\u7684\u4e8c\u6c27\u5316\u78b3\uff0c\u540c\u65f6\u4e5f\u662f\u4e00\u79cd\u6765\u6e90\u5e7f\u6cdb\u3001\u4ef7\u683c\u4f4e\u5ec9\u7684\u201c\u78b3\u6e90\u201d\uff0c\u901a\u8fc7\u5316\u5b66\u8f6c\u53d8\u5c06\u4e8c\u6c27\u5316\u78b3\u8f6c\u5316\u4e3a\u78b3\u6c22\u71c3\u6599\uff0c\u4e0d\u4ec5\u53ef\u4ee5\u7f13\u89e3\u6e29\u5ba4\u6548\u5e94\u7b49\u6c14\u5019\u95ee\u9898\uff0c\u8fd8\u53ef\u4ee5\u6709\u6548\u5730\u4fc3\u8fdb\u78b3\u5143\u7d20\u7684\u5faa\u73af\u5229\u7528\uff0c\u5bf9\u5168\u7403\u80fd\u6e90\u7684\u53ef\u6301\u7eed\u53d1\u5c55\u548c\u73af\u5883\u6cbb\u7406\u5177\u6709\u91cd\u5927\u610f\u4e49\u3002\u5728\u4f17\u591a\u7684\u4e8c\u6c27\u5316\u78b3\u8f6c\u5316\u8def\u5f84\u4e2d\uff0c\u50ac\u5316\u52a0\u6c22\u5236\u7532\u9187\u53cd\u5e94\u662f\u6700\u5177\u6709\u5438\u5f15\u529b\u7684\u9014\u5f84\u3002\u7532\u9187\u4e0d\u4ec5\u662f\u4e00\u79cd\u91cd\u8981\u7684\u71c3\u6599\uff0c\u800c\u4e14\u8fd8\u662f\u4e00\u79cd\u57fa\u672c\u7684\u5316\u5de5\u539f\u6599\uff0c\u53ef\u4ee5\u7528\u6765\u8fdb\u4e00\u6b65\u5408\u6210\u591a\u79cd\u7528\u9014\u5e7f\u6cdb\u7684\u5316\u5b66\u54c1\u3002\u7136\u800c\uff0c\u901a\u8fc7\u52a0\u6c22\u8fd8\u539f\u4e8c\u6c27\u5316\u78b3\u5236\u7532\u9187\u4ecd\u7136\u5904\u5728\u79d1\u7814\u9636\u6bb5\uff0c\u50ac\u5316\u5242\u7684\u8bbe\u8ba1\u4e0e\u5236\u5907\u4f9d\u65e7\u662f\u8be5\u9886\u57df\u7684\u91cd\u5927\u6311\u6218\uff0c\u5c24\u5176\u662f\u9ad8\u6d3b\u6027\u3001\u9ad8\u9009\u62e9\u6027\u7684\u50ac\u5316\u4f53\u7cfb\u7684\u6784\u5efa\u3002<\/p>\n

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

2017<\/strong>\u5e74<\/strong>3<\/strong>\u6708<\/strong>24<\/strong>\u65e5<\/strong>\uff0c\u7f8e\u56fd\u54e5\u4f26\u6bd4\u4e9a\u5927\u5b66\u9648\u7ecf\u5e7f<\/strong>(Jingguang G. Chen)<\/strong>\u6559\u6388<\/strong>\u3001\u5e03\u9c81\u514b\u6d77\u6587\u56fd\u5bb6\u5b9e\u9a8c\u5ba4<\/strong>Jos\u00e9 A. Rodriguez<\/strong>\u6559\u6388<\/strong>\u548cLiu Ping<\/strong>\u535a\u58eb<\/strong>\u5728Science<\/strong>\u8054\u5408\u53d1\u8868\u4e86\u4e00\u7bc7\u9898\u4e3a\u201cActive sites for CO2<\/sub>\u00a0hydrogenation to methanol on Cu\/ZnO catalysts<\/strong>\u201d\u7684\u6587\u7ae0\u3002\u901a\u8fc7\u7ed3\u5408 X\u5c04\u7ebf\u5149\u7535\u5b50\u80fd\u8c31(XPS)\u8868\u5f81\u3001\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba (DFT)\u6a21\u62df\u8ba1\u7b97\u4ee5\u53ca\u8499\u7279\u5361\u6d1b\u52a8\u529b\u5b66(kinetic Monte Carlo, KMC)\u6a21\u62df\uff0c\u7814\u7a76\u4eba\u5458\u5bf9CO2<\/sub>\u52a0\u6c22\u8f6c\u7532\u9187\u7684\u4e24\u79cd\u50ac\u5316\u5242\u6a21\u578b\u2014\u2014ZnCu\u548cZnO\/Cu\u505a\u4e86\u7cfb\u7edf\u7684\u6bd4\u8f83\u5206\u6790\uff0c\u786e\u5b9a\u548c\u8868\u5f81\u4e86\u6bcf\u79cd\u50ac\u5316\u5242\u7684\u53cd\u5e94\u6d3b\u6027\u3002\u5b9e\u9a8c\u7ed3\u679c\u548c\u7406\u8bba\u7ed3\u679c\u8868\u660e\uff0c\u5728\u53cd\u5e94\u6761\u4ef6\u4e0bZnCu\u7ecf\u5386\u8868\u9762\u6c27\u5316\uff0c\u8868\u9762Zn\u8f6c\u53d8\u4e3aZnO\uff0c\u4fc3\u4f7fZnCu\u6700\u7ec8\u8fbe\u5230ZnO\/Cu\u7684\u50ac\u5316\u6d3b\u6027\u3002\u6b64\u5916\uff0cZnO\/Cu\u7684\u754c\u9762\u534f\u540c\u6548\u5e94\u4fc3\u8fdb\u4e86\u7532\u9178\u4e2d\u95f4\u4f53(*HCOO)\u6c22\u5316\u5236\u7532\u9187\u7684\u53cd\u5e94\u3002\u8be5\u9879\u7814\u7a76\u6210\u679c\u80fd\u591f\u4e3a\u4ee5\u540eZnO\/Cu\u50ac\u5316\u5242\u8868\u9762\u6d3b\u6027\u4f4d\u70b9\u7684\u6df1\u5165\u7814\u7a76\u63d0\u4f9b\u4e86\u66f4\u52a0\u6709\u529b\u7684\u7406\u8bba\u652f\u6491\u3002<\/p>\n

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

\u56fe<\/strong>1\u00a0 <\/strong>\u4e8c\u6c27\u5316\u78b3\u8f6c\u7532\u9187<\/strong><\/p>\n

\"\"<\/p>\n

(A) \u00a0<\/strong>Cu(111) \u8868\u9762\u7684ZnO\u8986\u76d6\u7387vs\u7532\u9187\u8f6c\u5316\u7387\u66f2\u7ebf\uff1b<\/p>\n

\u00a0\u53cd\u5e94\u6761\u4ef6\uff1aT (\u6e29\u5ea6) = 525\u3001550\u3001575 K\uff0c PH2<\/sub> (H2<\/sub>\u5206\u538b) = 4.5 atm\uff0c PCO2<\/sub> (CO2<\/sub>\u5206\u538b) = 0.5 atm\uff1b<\/p>\n

(B)\u00a0 <\/strong>\u5728550 K\uff0cPCO2<\/sub> = 0.5 atm, PH2<\/sub> = 4.5 atm \u6761\u4ef6\u4e0b\uff0cCu\/ZnO(000-1)\u8868\u9762\u548cZnO \/Cu\/ZnO(000-1)\u8868\u9762\u7684\u7532\u9187\u4ea7\u7387\uff1b<\/p>\n

ZnO \/Cu\/ZnO(000-1)\uff1a\u8868\u9762\u6c89\u79ef\u67090.4 ML ZnO \u7684Cu\/ZnO(000-1)\uff1b<\/p>\n

\u56fe<\/strong>2\u00a0 Zn\u2192ZnO<\/strong>\u7684\u8f6c\u53d8<\/strong><\/p>\n

\"\"<\/p>\n

(A) \u00a0<\/strong>CO2<\/sub>\u5728ZnCu(111)\u8868\u9762\u7684\u7532\u9187\u8f6c\u5316\u7387vs\u65f6\u95f4\u66f2\u7ebf\uff1b<\/p>\n

ZnCu(111)\uff1a\u5728Cu\u57fa\u5e95\u4e0a\u6c89\u79ef\u67090.2 ML\u7684\u91d1\u5c5eZn\uff1b<\/p>\n

\u53cd\u5e94\u6761\u4ef6\uff1aT = 525\u3001550 K\uff0cPH2<\/sub> = 4.5 atm\uff0cPCO2<\/sub> = 0.5 atm\uff1b<\/p>\n

(B)\u00a0 <\/strong>CO2<\/sub>\u52a0\u6c22\u8fd8\u539f\u540e\uff0c\u5bf9\u50ac\u5316\u5242Zn\/Cu(111)\u8fdb\u884cXPS\u8868\u5f81\u6240\u5f97\u7684Zn 2p3\/2 \u952e\u80fd\u56fe\uff1b<\/p>\n

\u56fe<\/strong>3\u00a0 <\/strong>\u53cd\u5e94\u52bf\u80fd\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

(A) \u00a0<\/strong>CO2<\/sub>(g) \u5728ZnCu(211)\u8868\u9762\u6c22\u5316\u8f6cCH3OH(g) \u7684\u53cd\u5e94\u52bf\u80fd\u56fe\uff0c\u63d2\u56fe\u4e3aZnCu(211)\u8868\u9762\u4e0a\u7684*HCOO\u7ed3\u6784\uff1b<\/p>\n

(B)\u00a0 <\/strong>CO2<\/sub>(g) \u5728ZnO\/Cu(111)\u8868\u9762\u52a0\u6c22\u8fd8\u539f\u8f6cCH3OH(g) \u7684\u53cd\u5e94\u52bf\u80fd\u56fe\uff0c\u63d2\u56fe\u4e3aZnCu(111)\u8868\u9762\u4e0a\u7684*HCOO\u7ed3\u6784(Cu\u68d5\u8272; Zn\u84dd\u8272; O \u7ea2\u8272; H \u767d\u8272; C \u7070\u8272)\uff1b \u00a0 \u00a0ts\u2014\u2014\u8fc7\u6e21\u6001\uff1b<\/p>\n

\u56fe<\/strong>4\u00a0 <\/strong>\u4e8c\u6c27\u5316\u78b3\u6c22\u5316\u7684<\/strong>KMC<\/strong>\u6a21\u62df<\/strong><\/p>\n

\"\"<\/p>\n

(A) \u00a0<\/strong>525 K\uff0cPH2<\/sub>\/PCO2<\/sub>=9:1\u6761\u4ef6\u4e0b\uff0cZnCu(211)\u3001ZnO\/Cu(111) \u8868\u9762\u7684\u7532\u9187\u4ea7\u7387\uff1b<\/p>\n

(B)\u00a0 <\/strong>\u5728\u53cd\u5e94\u6761\u4ef6\u4e0b\uff0cZnCu(211)\u548cZnO\/Cu(111)\u8868\u9762\u7684\u4e2d\u95f4\u4ea7\u7269\u8986\u76d6\u7387\uff1b<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1a<\/strong>Active sites for CO2<\/sub>\u00a0hydrogenation to methanol on Cu\/ZnO catalysts<\/a>(Science, 2017, DOI: 10.1126\/science.aal3573)<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u65b0\u80fd\u6e90\u7ec4 \u6df1\u6d77\u4e07\u91cc \u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u7f16\u8f91\u6574\u7406\u3002<\/p>\n

\u53c2\u4e0e\u65b0\u80fd\u6e90\u8bdd\u9898\u8ba8\u8bba\u8bf7\u52a0\u5165\u201c\u6750\u6599\u4eba\u65b0\u80fd\u6e90\u6750\u6599\u4ea4\u6d41\u7fa4 422065952\u201d\u3002<\/p>\n

\u6750\u6599\u725b\u7f51\u4e13\u6ce8\u4e8e\u8ddf\u8e2a\u6750\u6599\u9886\u57df\u79d1\u6280\u53ca\u884c\u4e1a\u8fdb\u5c55\uff0c\u8fd9\u91cc\u6c47\u96c6\u4e86\u5404\u5927\u9ad8\u6821\u7855\u535a\u751f\u3001\u4e00\u7ebf\u79d1\u7814\u4eba\u5458\u4ee5\u53ca\u884c\u4e1a\u4ece\u4e1a\u8005\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\u70b9\u6211\u52a0\u5165\u6750\u6599\u4eba\u7f16\u8f91\u90e8<\/a>\u3002<\/p>\n

\u6750\u6599\u6d4b\u8bd5\uff0c\u6570\u636e\u5206\u6790\uff0c\u4e0a<\/strong>\u6d4b\u8bd5\u8c37<\/strong><\/a>\uff01<\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"

\u3010\u5f15\u8a00\u3011 \u4f5c\u4e3a\u5bfc\u81f4\u6e29\u5ba4\u6548\u5e94\u7684\u4e8c\u6c27\u5316\u78b3\uff0c\u540c\u65f6\u4e5f\u662f\u4e00\u79cd\u6765\u6e90\u5e7f\u6cdb\u3001\u4ef7\u683c\u4f4e\u5ec9\u7684\u201c\u78b3\u6e90\u201d\uff0c\u901a\u8fc7\u5316\u5b66\u8f6c\u53d8\u5c06\u4e8c\u6c27\u5316\u78b3\u8f6c\u5316\u4e3a\u78b3\u6c22\u71c3\u6599\uff0c\u4e0d\u4ec5\u53ef\u4ee5\u7f13\u89e3\u6e29\u5ba4\u6548\u5e94\u7b49\u6c14\u5019\u95ee\u9898\uff0c\u8fd8\u53ef\u4ee5\u6709\u6548…<\/p>\n","protected":false},"author":2219,"featured_media":73068,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[],"class_list":["post-73059","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-jiedu"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/73059"}],"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\/2219"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=73059"}],"version-history":[{"count":6,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/73059\/revisions"}],"predecessor-version":[{"id":73374,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/73059\/revisions\/73374"}],"wp:featuredmedia":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/media\/73068"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=73059"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=73059"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=73059"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}