{"id":160710,"date":"2018-12-02T06:30:07","date_gmt":"2018-12-01T22:30:07","guid":{"rendered":"\/\/m.iemloyee.com\/?p=160710"},"modified":"2018-12-01T18:09:36","modified_gmt":"2018-12-01T10:09:36","slug":"%e7%be%8e%e5%9b%bd%e8%a5%bf%e5%bc%97%e5%90%89%e5%b0%bc%e4%ba%9a%e5%a4%a7%e5%ad%a6j-am-chem-soc-%e5%b7%af%e5%9f%ba%e5%8c%96ag%e5%90%88%e9%87%91%e5%8c%96au%e7%ba%b3%e7%b1%b3%e5%9b%a2%e7%b0%87","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=160710","title":{"rendered":"\u7f8e\u56fd\u897f\u5f17\u5409\u5c3c\u4e9a\u5927\u5b66J. Am. Chem. Soc. : \u5def\u57fa\u5316Ag\u5408\u91d1\u5316Au\u7eb3\u7c73\u56e2\u7c07\u4e2dCO\u5438\u9644\u7684\u673a\u5668\u5b66\u4e60\u9884\u6d4b"},"content":{"rendered":"

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

\n \u5def\u57fa\u5316\u91d1\u7eb3\u7c73\u56e2\u7c07\u662f\u7814\u7a76\u6700\u5e7f\u6cdb\u7684\u4f53\u7cfb\u4e4b\u4e00\uff0c\u5728\u50ac\u5316\u3001\u7535\u5b50\u548c\u751f\u7269\u533b\u5b66\u7b49\u9886\u57df\u5177\u6709\u91cd\u8981\u5e94\u7528\u3002\u968f\u7740\u5408\u6210\u6280\u672f\u7684\u53d1\u5c55\uff0c\u7814\u7a76\u4eba\u5458\u53d1\u73b0\u4e86\u4e0a\u8ff0\u4f53\u7cfb\u7684\u53cc\u91d1\u5c5e\u7c7b\u4f3c\u7269\uff0c\u80fd\u591f\u8fdb\u4e00\u6b65\u8c03\u8282\u91d1\u57fa\u7eb3\u7c73\u56e2\u7c07\u7684\u7535\u5316\u5b66\u6027\u8d28\u4ee5\u6269\u5927\u5176\u9002\u7528\u8303\u56f4\u3002\u9057\u61be\u7684\u662f\uff0c\u5c1a\u65e0\u7406\u8bba\u65b9\u6cd5\u53ef\u5728\u5408\u7406\u7684\u65f6\u95f4\u5185\u63a2\u7d22\u6240\u6709\u53ef\u80fd\u7684\u5408\u91d1\u7ec4\u5408\uff0c\u5f00\u53d1\u80fd\u591f\u667a\u80fd\u9884\u6d4b\u6027\u8d28\u7684\u65b9\u6cd5\u5341\u5206\u91cd\u8981\u3002\u76ee\u524d\uff0c\u7814\u7a76\u4eba\u5458\u6210\u529f\u8fd0\u7528\u73b0\u4ee3\u673a\u5668\u5b66\u4e60\u6a21\u578b\u6765\u9884\u6d4b\u5404\u79cd\u7eb3\u7c73\u4f53\u7cfb\u7684\u5316\u5b66\u7279\u5f81\uff0c\u5305\u62ec\u4ecb\u7535\u5e38\u6570\u3001\u539f\u5b50\u7535\u8377\u3001\u5e26\u9699\u3001\u6c14\u4f53\u5438\u9644\u548cHOMO\/LUMO\u80fd\u7ea7\u7b49\u3002\u8fd1\u5e74\u6765\uff0c\u7814\u7a76\u4eba\u5458\u63d0\u51fa\u4e86\u5b9a\u4e49\u914d\u4f4d\u6570\u7684\u4e0d\u540c\u65b9\u6cd5\u6765\u9884\u6d4b\u6ca1\u6709\u914d\u4f53\u949d\u5316\u7684\u91d1\u5c5e\u7eb3\u7c73\u56e2\u7c07\u4e2d\u7684\u5438\u9644\u6027\u8d28\u3002\u7136\u800c\uff0c\u542b\u6709\u4e0d\u540c\u975e\u91d1\u5c5e\u539f\u5b50\u5e76\u4e14\u4e0d\u540c\u65b9\u5411\u53d6\u5411\u914d\u4f53\u7684\u5b58\u5728\u4f7f\u5438\u9644\u5242-\u5438\u9644\u7269\u7684\u76f8\u4e92\u4f5c\u7528\u66f4\u52a0\u590d\u6742\u3002<\/p>\n

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

\n \u8fd1\u65e5\uff0c\u7f8e\u56fd\u897f\u5f17\u5409\u5c3c\u4e9a\u5927\u5b66James P. Lewis\u6559\u6388(\u901a\u8baf\u4f5c\u8005)\u7b49<\/strong>\u63d0\u51fa\u4e86\u4e00\u79cd\u57fa\u4e8e\u968f\u673a\u68ee\u6797\u65b9\u6cd5\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\u6765\u9884\u6d4b\u5def\u57fa\u4fdd\u62a4\u7eb3\u7c73\u56e2\u7c07\u7684CO\u5438\u9644\uff0c\u5e76\u5728J. Am. Chem. Soc.<\/strong>\u4e0a\u53d1\u8868\u4e86\u9898\u4e3a\u201cMachine-learning Prediction of CO Adsorption in Thiolated Ag-alloyed Au Nanoclusters<\/strong>\u201d\u7684\u7814\u7a76\u8bba\u6587\u3002\u4f5c\u8005\u7684\u6a21\u578b\u4e2d\u4f7f\u7528\u4e86\u6700\u521d\u57fa\u4e8eAu25<\/sub>\u7eb3\u7c73\u56e2\u7c07\u7684\u4e24\u4e2a\u7279\u5f81\u9009\u62e9\u548c\u8bad\u7ec3\u9636\u6bb5\u3002\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u7684\u4f18\u70b9\u4e4b\u4e00\u662f\u5b9a\u4e49\u7279\u5f81\u4e2d\u7684\u76f8\u5173\u6027\u89e3\u5f00\u4e86\u5404\u79cd\u7ed3\u6784\u53c2\u6570\u4e4b\u95f4\u7684\u5173\u7cfb\u3002\u4f8b\u5982\uff0c\u5728Au25<\/sub>\u4e2d\uff0c\u4f5c\u8005\u53d1\u73b0\u57fa\u4e8eAg\u539f\u5b50\u76f8\u5bf9\u4e8eCO\u5438\u9644\u4f4d\u70b9\u7684\u5206\u5e03\u7684\u7279\u5f81\u662f\u9884\u6d4b\u5438\u9644\u80fd\u91cf\u4e2d\u6700\u91cd\u8981\u7684\u3002\u8be5\u673a\u5668\u5b66\u4e60\u6a21\u578b\u5f88\u5bb9\u6613\u6269\u5c55\u5230\u5176\u4ed6\u57fa\u4e8eAu\u7684\u7eb3\u7c73\u56e2\u7c07\uff0c\u6b64\u5916\uff0c\u4f5c\u8005\u5c55\u793a\u4e86\u5173\u4e8eAg\u5408\u91d1Au36<\/sub>\u6216Au133<\/sub>\u7eb3\u7c73\u56e2\u7c07\u4e0aCO\u5438\u9644\u7684\u9884\u6d4b\u3002<\/p>\n

\u3010\u56fe\u6587\u7b80\u4ecb\u3011<\/strong>
\n \u56fe1 CO\/Au25<\/sub>\u4f53\u7cfb\u7684\u793a\u610f\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

CO\/Au25<\/sub>\u4f53\u7cfb\u7684\u793a\u610f\u56fe\uff0c\u5176\u4e2d\u4e24\u4e2a\u76f8\u90bb\u5c42\u7684\u5047\u8bbe\u8fb9\u754c\u4ee5\u7ea2\u8272\u865a\u7ebf\u8868\u793a\uff0cAS\u4ee3\u8868CO\u5438\u9644\u4f4d\u70b9\uff0c\u8868\u9762\u4e0a\u7684Au\/Ag\u539f\u5b50\u5438\u9644\u4f4d\u70b9\u4ee5\u84dd\u8272\u8868\u793a\uff0c\u7531\u4e8e\u7a7a\u95f4\u4f4d\u963bCO\u96be\u4ee5\u63a5\u8fd1\u7684\u6838\u5fc3Au\/Ag\u4f4d\u70b9\u4ee5\u6a59\u8272\u8868\u793a\u3002<\/p>\n

\u56fe2 \u8ba1\u7b97\u7684CO\u5438\u9644\u80fd\u53d8\u5316<\/strong><\/p>\n

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\"\"<\/p>\n

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\"\"<\/p>\n

a) \u5b9e\u9645\u4e0e\u9884\u6d4b\u7684\u56de\u5f52\u66f2\u7ebf\uff1b
\n b) (\u9884\u6d4b-\u5b9e\u9645)\u5438\u9644\u80fd\u7684\u76f4\u65b9\u56fe\u8ba1\u6570\u3002<\/p>\n

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a) Au36<\/sub>\u7eb3\u7c73\u56e2\u7c07\u7684\u9884\u6d4b\u6027\u80fd\u56fe\uff1b
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\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

\n \u7efc\u4e0a\u6240\u8ff0\uff0c\u4f5c\u8005\u5f00\u53d1\u4e86\u4e00\u79cd\u57fa\u4e8e\u968f\u673a\u68ee\u6797\u65b9\u6cd5\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\u6765\u9884\u6d4b\u57fa\u4e8eAu\u7684\u7eb3\u7c73\u56e2\u7c07\u7684CO\u5438\u9644\u80fd\u91cf\uff0c\u9996\u5148\u4f7f\u7528Ag\u5408\u91d1\u5316\u7684Au25<\/sub>\u7eb3\u7c73\u56e2\u7c07\u8bad\u7ec3\u6a21\u578b\u3002\u4f7f\u7528\u4e24\u6b65\u7279\u5f81\u9009\u62e9\u8fc7\u7a0b\u548c\u7279\u5f81\u5de5\u7a0b\u65b9\u6cd5\uff0c\u4f5c\u8005\u5bf9\u5438\u9644\u80fd\u8fdb\u884c\u4e86\u9884\u6d4b\uff0c\u7cbe\u5ea6\u4e3a0.78(R2)\u548c0.17(RMSE)\u3002\u4e3a\u5b9e\u73b0\u5feb\u901f\u9884\u6d4b\uff0c\u4f5c\u8005\u9009\u62e9\u7684\u7279\u5f81\u4ec5\u57fa\u4e8e\u672a\u4f18\u5316\u7684\u5438\u9644\u7cfb\u7edf\u7684\u7ed3\u6784\u7279\u6027\u3002\u6b64\u5916\uff0c\u4f5c\u8005\u4f7f\u7528\u4e0eAu25<\/sub>\u6a21\u578b\u76f8\u540c\u7684\u5b9a\u4e49\u7279\u5f81\u9884\u6d4b\u4e86\u8f83\u4e0d\u5bf9\u79f0\u7684Au36\u7eb3\u7c73\u56e2\u7c07\u548c\u8f83\u5927\u7684Au133<\/sub>\u7eb3\u7c73\u56e2\u7c07\u4e2d\u7684CO\u5438\u9644\u80fd\uff0c\u9884\u6d4b\u7cbe\u5ea6(R2)\u5206\u522b\u4e3a0.65\u548c0.75\u3002\u8be5\u6a21\u578b\u6709\u671b\u4f5c\u4e3a\u4e00\u79cd\u521d\u7b5b\u5de5\u5177\u6765\u7b5b\u9009\u7b26\u5408\u6761\u4ef6\u7684\u6750\u6599\u8fdb\u4e00\u6b65\u51c6\u786e\u5206\u6790\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1aMachine-learning Prediction of CO Adsorption in Thiolated Ag-alloyed Au Nanoclusters<\/a> <\/strong>(J. Am. Chem. Soc.<\/strong>, 2018, DOI: 10.1021\/jacs.8b08800)<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8abc940504\u3010\u8096\u6770\u3011\u7f16\u8bd1\u6574\u7406\u3002<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu\uff0c\u6211\u4eec\u4f1a\u9080\u8bf7\u5404\u4f4d\u8001\u5e08\u52a0\u5165\u4e13\u5bb6\u7fa4\u3002<\/strong><\/p>\n

\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":"

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