{"id":146697,"date":"2018-07-22T06:30:24","date_gmt":"2018-07-21T22:30:24","guid":{"rendered":"\/\/m.iemloyee.com\/?p=146697"},"modified":"2018-07-19T14:20:04","modified_gmt":"2018-07-19T06:20:04","slug":"%e6%99%ae%e6%9e%97%e6%96%af%e9%a1%bf%e5%a4%a7%e5%ad%a6nat-mater-%ef%bc%9a%e5%9c%a8%e9%ab%98%e5%8e%8b%e6%b0%a2%e8%bf%98%e5%8e%9f%e8%bf%87%e7%a8%8b%e4%b8%ad%ef%bc%8c%e4%ba%8c%e6%b0%a7%e5%8c%96%e9%92%9b","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=146697","title":{"rendered":"\u666e\u6797\u65af\u987f\u5927\u5b66Nat. Mater.\uff1a\u5728\u9ad8\u538b\u6c22\u8fd8\u539f\u8fc7\u7a0b\u4e2d\uff0c\u4e8c\u6c27\u5316\u949b\u7684\u7ed3\u6784\u6f14\u53d8"},"content":{"rendered":"

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

TiO2<\/sub>\u53ef\u4ee5\u5e94\u7528\u5230\u5149\u50ac\u5316\uff0c\u5149\u4f0f\u7535\u6c60\u548c\u534a\u5bfc\u4f53\u7b49\u9886\u57df\u3002\u56e0\u6b64\uff0c\u8fd1\u5e74\u6765\u5bf9\uff0c\u751f\u4ea7\u5177\u6709\u6539\u8fdb\u6027\u80fd\u7684\u8fd8\u539fTiO2<\/sub>\u7684\u65b9\u6cd5\u76f8\u5f53\u6709\u610f\u4e49\u3002\u5176\u4e2d\u9ed1\u8272TiO2<\/sub>\u662f\u4e00\u79cd\u80fd\u591f\u5438\u6536\u6574\u4e2a\u53ef\u89c1\u5149\u8c31\u7684\u6750\u6599\uff0c\u5177\u6709\u5f88\u5f3a\u7684\u5149\u50ac\u5316H2<\/sub>\u4ece\u6c34\u4e2d\u91ca\u653e\u7684\u6d3b\u6027\u3002\u9ed1\u8272TiO2<\/sub>\u901a\u5e38\u662f\u901a\u8fc7\u5c06\u7eb3\u7c73\u7c92\u5b50\u7eb3\u7c73\u7c92\u5b50\uff0c\u66b4\u9732\u572820 bar\u7684H2<\/sub>\u6c14\u6c1b\u4e2d\u751f\u4ea7\u3002\u6240\u5f97\u5230\u7684\u8fd8\u539f\u7eb3\u7c73\u9897\u7c92\u5305\u542b\u7ed3\u6676TiO2<\/sub>\u6838\u548c\u65e0\u5e8f\u58f3\uff0c\u4f46\u662f\u5176\u5316\u5b66\u7ec4\u6210\u548c\u539f\u5b50\u7ed3\u6784\u5c1a\u672a\u8be6\u7ec6\u5efa\u7acb\u3002\u53e6\u5916\u9ed1\u8272TiO2<\/sub>\u7eb3\u7c73\u7c92\u5b50\u7684\u5149\u50ac\u5316\u6d3b\u6027\u4e0e\u5176\u8868\u9762\u4e0a\u5f62\u6210\u65e0\u5b9a\u5f62\u5c42\u4e4b\u95f4\u76f4\u63a5\u8054\u7cfb\u4e5f\u9700\u8981\u8fdb\u4e00\u6b65\u7814\u7a76\u3002\u672c\u6587\u91c7\u7528\u7ecf\u5178\u7684\u53cd\u4f5c\u7528\u529b\u573a\uff08ReAXFF\uff09\u5206\u5b50\uff0c\u52a8\u529b\u5b66\u6a21\u62df\u7684\u7b2c\u4e00\u539f\u7406\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u8ba1\u7b97\u9a8c\u8bc1\uff0c\u83b7\u5f97\u4e86\u9510\u949b\u77ff\u578bTiO2<\/sub>\u7684\u9ad8\u6e29\u9ad8\u538b\u6c22\u5316\u7684\u76f4\u63a5\u3001\u539f\u5b50\u7684\u89c2\u70b9\u548c\u6240\u5f97\u6750\u6599\u7684\u7ed3\u6784\u3002<\/p>\n

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

\u8fd1\u65e5\uff0c\u7f8e\u56fd\u666e\u6797\u65af\u987f\u5927\u5b66<\/strong>\u7684Sencer Selcuk<\/strong>\u548cAnnabella Selloni<\/strong>\uff08\u5171\u540c\u901a\u8baf\uff09<\/strong>\u4f5c\u8005\u7b49\u4eba\u53d1\u73b0\uff0c\u867d\u7136\u5728\u7d2b\u5916\u5149\u4e0b\uff0c\u6c27\u5316\u949b\uff08TiO2<\/sub>\uff09\u5177\u6709\u4f18\u5f02\u5149\u50ac\u5316\u6027\u80fd\uff0c\u4f46\u662f\u5982\u4f55\u5c06\u5176\u5149\u6d3b\u6027\u6269\u5c55\u5230\u53ef\u89c1\u5149\u8c31\u90e8\u5206\u4e00\u76f4\u662f\u4e00\u4e2a\u7814\u7a76\u8bfe\u9898\u3002\u73b0\u5728\u5e38\u7528\u7684\u4e00\u79cd\u65b9\u6cd5\u662f\u9ad8\u538b\u548c\u9ad8\u6e29\u6c22\u5316\uff0c\u5176\u5bfc\u81f4\u5177\u6709\u7ed3\u6676\u6838\u548c\u5438\u6536\u53ef\u89c1\u5149\u7684\u65e0\u5e8f\u58f3\u7684\u201c\u9ed1\u8272TiO2<\/sub>\u201d\u7eb3\u7c73\u9897\u7c92\u51cf\u5c11\u3002\u4f5c\u8005\u5229\u7528\u9510\u949b\u77ffTiO2<\/sub>\u8868\u9762\u548c\u7eb3\u7c73\u7c92\u5b50\uff0c\u5728\u9ad8\u6e29\u548c\u9ad8\u6c22\u538b\u4e0b\u7684\u7b2c\u4e00\u539f\u7406\u9a8c\u8bc1\u53cd\u5e94\u529b\u573a\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u9610\u660e\u4e86\u9ed1\u8272TiO2<\/sub>\u7684\u5f62\u6210\u673a\u7406\u548c\u7ed3\u6784\u7279\u5f81\u3002\u6a21\u62df\u7ed3\u679c\u663e\u793a\uff0c\u5728H2<\/sub>\u4e0e\u8868\u9762\u6c27\u539f\u5b50\u53cd\u5e94\u65f6\uff0c\u4ea7\u751f\u7684\u8868\u9762\u6c27\u7a7a\u4f4d\u5411\u6750\u6599\u5185\u90e8\u6269\u6563\uff0c\u4f46\u5728\u7eb3\u7c73\u7c92\u5b50\u7684{001}\u9762\u4e0a\u9047\u5230\u9ad8\u8868\u9762\u8fc1\u79fb\u7684\u5c4f\u969c\uff0c\u8fd9\u5f15\u53d1\u8868\u9762\u65e0\u5e8f\u5316\u3002\u9664\u4e86\u786e\u8ba4\u6c22\u5316\u65e0\u5b9a\u5f62\u58f3\u5728\u9ed1\u8272TiO2<\/sub>\u7684\u5149\u6d3b\u6027\u4e2d\u8d77\u5173\u952e\u4f5c\u7528\u5916\uff0c\u8fd9\u9879\u7814\u7a76\u6210\u679c\u8fd8\u63d0\u4f9b\u4e86\u5728\u5149\u50ac\u5316\u6c34\u5206\u89e3\u6761\u4ef6\u4e0b\uff0c\u5728\u5e38\u89c4\u9510\u949b\u77ff\u7eb3\u7c73\u6676\u4f53\u4e0a\u89c2\u5bdf\u5230\u7684\u65e0\u5e8f\u8868\u9762\u5c42\u7684\u6027\u8d28\u7684\u89c1\u89e3\u3002\u76f8\u5173\u6210\u679c\u4ee5\u201c<\/strong>Structural evolution of titanium dioxide during reduction in high-pressure hydrogen<\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728Nature Materials<\/strong>\u4e0a\u3002<\/p>\n

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

\u56fe<\/strong> 1 <\/strong>\u4ece\u5934\u7b97\u70ed\u529b\u5b66\u8ba1\u7b97\u7684<\/strong>H2<\/sub><\/strong>\u548c\u6df7\u5408<\/strong>H2<\/sub>\/H2<\/sub>O<\/strong>\u6c14\u6c1b\u4e2d\u7684\u8868\u9762\u7a33\u5b9a\u6027<\/strong><\/p>\n

\"\"<\/p>\n

\uff08a\uff0cb\uff09H2<\/sub> + Os<\/sub>\u2192H2<\/sub>O + VO\u53cd\u5e94\u540e\uff0ca-101\u8868\u9762\u7684\u81ea\u7531\u80fd\u8ba1\u7b97\u7684\u5177\u6709\u5404\u79cd\u5438\u9644\u6c22\uff08a\uff09\u548c\u8868\u9762VO\uff08b\uff09\u7684\u8986\u76d6\u7387\uff1b<\/p>\n

\uff08c\uff09\u5728ReaxFF\u6a21\u62df\u4e2d\uff0ca-101\u4e0a\u6c34\u5347\u6e29\u5f62\u6210\u673a\u5236\uff08\u7b2c\u4e00\u4e2a\u56fe\uff09\uff1a\u5728H2<\/sub>\u5206\u5b50\u7684\u89e3\u79bb\u5438\u9644\u65f6\uff0c\u5f62\u6210\u7684OH\u57fa\u56e2\uff08\u7b2c\u4e8c\u4e2a\u56fe\uff09\u4e0e\u5728\u53e6\u4e00\u4e2aH2<\/sub>\u7684\u89e3\u79bb\u4ea7\u751f\u7684H\u53cd\u5e94\u3002\u9644\u8fd1\u7684\u6c27\u6c14\u90e8\u4f4d\uff0c\u5f62\u6210\u6c34\u5206\u5b50\uff08\u7b2c\u4e09\u4e2a\u56fe\uff09\uff0c\u5176\u89e3\u5438\u7559\u4e0b\u8868\u9762VO\uff08\u7b2c\u56db\u4e2a\u56fe\uff09\u3002<\/p>\n

\u56fe<\/strong> 2 <\/strong>\u4e0d\u540c\u8868\u9762\u677f\u576f\u7684\u8fd8\u539f\u8fc7\u7a0b\u968f\u65f6\u95f4\u6f14\u53d8\u56fe<\/strong><\/p>\n

\"\"<\/strong><\/p>\n

\uff08a\uff0cb\uff09\u5728t = 800 K\uff0cp = 200 bar H2<\/sub>\u6c14\u6c1b\u4e2d\uff0ca-101\uff0ca-100\u548ca-001\u677f\u576f\u4e2d\u6bcfnm2<\/sup>\u7684VO\uff08a\uff09\u548cHads\uff08b\uff09\u7684\u603b\u6570\u7684\u6a21\u62df\u65f6\u95f4\u56fe\u3002<\/p>\n

\u56fe<\/strong> 3 <\/strong>\u4e0d\u540c\u8868\u9762\u677f\u576f\u4e2d\uff0c\u6c27\u7a7a\u4f4d\u7684\u6269\u6563\u548c\u5206\u5e03\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

\uff08a\uff09\u6a21\u62df\u65f6\u95f4\u7684\u51fd\u6570\u7684a-101\uff0ca-100\u548ca-001\u677f\u7684\u8868\u9762\u6cd5\u7ebf\u65b9\u5411\u7684VO\u6d53\u5ea6\u7684\u5e73\u9762\u5e73\u5747\u503c\u56fe\uff1b<\/p>\n

\uff08b\uff09\u4e0d\u540c\u8868\u9762\u4e0a\uff0cVO\u6269\u6563\u7684\u539f\u5b50\u7ec6\u8282\u56fe\u3002<\/p>\n

\u56fe<\/strong> 4 <\/strong>\u9ad8\u538b\u6c22\u5316\u524d\u540e\uff0c\u7403\u5f62\u7eb3\u7c73\u9897\u7c92\u7684\u8fd8\u539f\u548c\u65e0\u5e8f\u5316\u8868\u5f81<\/strong><\/p>\n

\"\"<\/p>\n

\uff08a\uff09\u771f\u7a7a\u548cH2<\/sub>\u6c14\u6c1b\u4e0b\uff0c\u7403\u5f62\u7eb3\u7c73\u7c92\u5b50\u4e2dVO\u6d53\u5ea6\u7684\u65f6\u95f4\u6f14\u53d8\uff1b<\/p>\n

\uff08b\uff09\u5728\u4e0d\u540c\u7403\u58f3\u4e2d\uff0c\u539f\u5b50RMSD\u968f\u65f6\u95f4\u6f14\u53d8\u56fe\uff1b<\/p>\n

\uff08c\uff09\u5728200 bar H2<\/sub>\u548c800 K\u4e0b\uff0c1 ns\u6a21\u62df\u7ed3\u675f\u65f6\u7403\u5f62\u7eb3\u7c73\u7c92\u5b50\u7684\u4e0d\u540c\u89c6\u56fe\u3002<\/p>\n

\u56fe<\/strong> 5 <\/strong>\u6c22\u5316\u540e\u6c27\u7a7a\u4f4d\u548c\u8868\u9762\u65e0\u5e8f\u7684\u7a7a\u95f4\u5206\u5e03\u56fe<\/strong><\/p>\n

\"\"<\/p>\n

\uff08a\uff09\u6cbf[001]\uff08\u5de6\uff09\u548c[010]\uff08\u53f3\uff09\u65b9\u5411\u89c2\u5bdf\u7684\u7403\u5f62\u7eb3\u7c73\u9897\u7c92\u6a21\u62df\u7684\u6700\u7ec820 ps\u4e2d\u7684VO\u7684\u7a7a\u95f4\u5206\u5e03\u56fe\uff1b<\/p>\n

\uff08b\uff09\u4e24\u4e2a\u4e0d\u540c\u65f6\u95f4\uff0c\u5c0f\u533a\u57df\u4e0a\u8ba1\u7b97\u7684\u539f\u5b50\u7684RMSD\u56fe\u3002<\/p>\n

\u56fe<\/strong> 6\u00a0<\/strong>\u6c22\u5316\u5bf9\u7535\u5b50<\/strong>DOS<\/strong>\u7684\u5f71\u54cd\u8868\u5f81<\/strong><\/p>\n

\"\"<\/p>\n

\uff08a\uff0cb\uff09\u6838\u5fc3\uff08a\uff09\u7684\u8ba1\u7b97DOS\uff0c\u4ee5\u53ca\u5728T = 800K\u7684H2<\/sub>\u6c14\u6c1b\u4e2d\uff0c\u6a21\u62df\u4e4b\u524d\u540e\u6240\u7814\u7a76\u7684\u7403\u5f62\u7eb3\u7c73\u9897\u7c92\u7684\u58f3\uff08b\uff09\u533a\u57df\uff1b<\/p>\n

\uff08c\uff09\u6c22\u5316\u7403\u5f62\u58f3\u548c\u6838\u7684DOS\u5c06\u7eb3\u7c73\u9897\u7c92\u4e0e\u4f53\u76f8\u7ed3\u6676\u9510\u949b\u77ffTiO2<\/sub>\u7684DOS\u8fdb\u884c\u6bd4\u8f83\u56fe\u3002<\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

\u672c\u6587\u62a5\u9053\u4e86\u9510\u949b\u77ffTiO2<\/sub>\u7eb3\u7c73\u7c92\u5b50\u7684\u9ad8\u538b\u6c22\u5316\u6a21\u62df\uff0c\u53d1\u73b0\u5c06\u8fd9\u662fTiO2<\/sub>\u5149\u6d3b\u6027\u6269\u5c55\u5230\u53ef\u89c1\u5149\u7684\u6700\u6709\u6548\u65b9\u6cd5\u4e4b\u4e00\uff0c\u7814\u7a76\u53d1\u73b0\u6a21\u62df\u7eb3\u7c73\u7c92\u5b50\u7684\u6027\u8d28\u4e0e\u9ed1\u8272TiO2<\/sub>\u7684\u5b9e\u9a8c\u89c2\u5bdf\u7ed3\u679c\u4e00\u81f4\u3002\u63ed\u793a\u4e86\u4e0d\u540c\u9510\u949b\u77ff\u8868\u9762\u7ec8\u6b62\u548c\u5404\u5411\u5f02\u6027VO\u6269\u6563\uff0c\u5728\u6c22\u5316\u7eb3\u7c73\u7c92\u5b50\u7684\u5f62\u6210\u548c\u7ed3\u6784\u4e2d\u7684\u5173\u952e\u4f5c\u7528\uff0c\u8bc1\u5b9e\u4e86\u8fd8\u539f\u548c\u8868\u9762\u65e0\u5e8f\uff0c\u5728\u5176\u6027\u8d28\u4e2d\u7684\u81f3\u5173\u91cd\u8981\u6027\uff0c\u5e76\u4e14\u8fd8\u8868\u660e\u63a7\u5236a-001\u8868\u9762\u7684\u91cf\u3002\u5df2\u7ecf\u8bbe\u8ba1\u4e86\u8bb8\u591a\u7a0b\u5e8f\u7528\u6765\u5fae\u8c03\u51cf\u5c11\u548c\u65e0\u5e8f\u7684\u5b9e\u7528\u5de5\u5177\u3002\u8fd9\u4e2a\u7ed3\u679c\u63d0\u4f9b\u4e86\u5728\u5149\u50ac\u5316\u6c34\u5206\u89e3\u8fc7\u7a0b\u4e2d\uff0c\u9510\u949b\u77ff\u7eb3\u7c73\u6676\u4f53\u4e0a\u5f62\u6210\u7684\u6c22\u5316\u975e\u6676\u5c42\u7ed3\u6784\u7684\u76f8\u5173\u89c1\u89e3\uff0c\u4ee5\u53ca\u6c22\u5904\u7406\u5728\u5176\u5b83\u5149\u6d3b\u6027\u534a\u5bfc\u4f53\u6c27\u5316\u7269\u4e2d\u7684\u4f5c\u7528\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1a<\/strong>Structural evolution of titanium dioxide during reduction in high-pressure hydrogen<\/a><\/strong>\uff08Nat. Mater., 2018, DOI: 10.1038\/s41563- 018-0135-0\uff09\u3002<\/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\u7bb1<\/strong>tougao@cailiaoren.com<\/strong>\u3002<\/p>\n

\u6750\u6599\u4eba\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu<\/strong>\u3002<\/p>\n

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\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":"

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