{"id":101128,"date":"2017-10-09T14:00:12","date_gmt":"2017-10-09T06:00:12","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=101128"},"modified":"2017-10-08T15:24:23","modified_gmt":"2017-10-08T07:24:23","slug":"adv-funct-mater-%e4%b8%93%e9%a2%98%e6%96%87%e7%ab%a0%ef%bc%9a%e7%ac%ac%e4%b8%80%e6%80%a7%e5%8e%9f%e7%90%86%e8%ae%a1%e7%ae%97%e5%8a%a9%e5%8a%9b%e5%8f%af%e5%86%8d%e5%85%85%e7%94%b5%e7%94%b5%e6%b1%a0","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=101128","title":{"rendered":"Adv. Funct. Mater.\u4e13\u9898\u6587\u7ae0\uff1a\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u52a9\u529b\u53ef\u518d\u5145\u7535\u7535\u6c60\u6750\u6599\u53d1\u5c55"},"content":{"rendered":"

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

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\u8fd1\u65e5\uff0c\u6765\u81ea\u9996\u5c14\u5927\u5b66\u7684<\/strong>Kisuk Kang<\/strong>\uff08\u901a\u8baf\u4f5c\u8005\uff09<\/strong>\u7b49\u4eba\u9996\u5148\u5bf9\u786e\u5b9a\u7535\u538b\u3001\u76f8\u7a33\u5b9a\u6027\u548c\u79bb\u5b50\u6269\u6563\u80fd\u529b\u7b49\u7535\u6c60\u5173\u952e\u6027\u80fd\u7684\u7406\u8bba\u65b9\u6cd5\u505a\u4e86\u56de\u987e\uff0c\u5e76\u8be6\u7ec6\u4ecb\u7ecd\u4e86\u8fd1\u671f\u4f7f\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u63ed\u793a\u7535\u6c60\u6750\u6599\u7279\u6027\u6d4b\u8bd5\u7684\u590d\u6742\u5b9e\u9a8c\u3002\u6700\u540e\u63d0\u4f9b\u4e86\u4e00\u4e9b\u901a\u8fc7\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u65b9\u6cd5\u63a8\u52a8\u9ad8\u7ea7\u7535\u6c60\u53d1\u5c55\u7684\u7814\u7a76\u65b9\u5411\uff0c\u4f8b\u5982\u66f4\u51c6\u786e\u5730\u63cf\u8ff0\u6eb6\u89e3\u7c7b\u578b\u3001\u65e0\u5b9a\u5f62\u76f8\u548c\u8868\u9762\u53cd\u5e94\u7b49\u7406\u8bba\u7684\u8fdb\u4e00\u6b65\u53d1\u5c55\uff0c\u8fd9\u4e9b\u5bf9\u4e8e\u672a\u6765\u9664\u9502\u79bb\u5b50\u7535\u6c60\u5916\u7684\u7535\u6c60\u7cfb\u7edf\u7684\u8fd0\u884c\u90fd\u4e0d\u53ef\u6216\u7f3a\u3002\u4ee5\u4e0a\u7684\u5185\u5bb9\u4ee5\u201cUsing First-Principles Calculations for the Advancement of Materials for Rechargeable Batteries<\/strong>\u201d\u4e3a\u9898\u53d1\u8868\u5728Adv. Funct. Mater.<\/strong>\u4e0a\u3002<\/p>\n

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2.1\u7535\u6781\u7684\u6c27\u5316\u8fd8\u539f\u7535\u4f4d\u5e73\u8861<\/strong><\/p>\n

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\"\"<\/h1>\n

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2.2 \u76f8\u7a33\u5b9a\u6027<\/strong><\/p>\n

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\u5c3d\u7ba1\u5faa\u73af\u5468\u671f\u4e2d\u7535\u5316\u5b66\u6027\u80fd\u7684\u53d8\u5316\u5173\u8054\u7740\u591a\u79cd\u53ef\u80fd\u7684\u8d77\u6e90\uff0c\u4f8b\u5982\u7535\u6781\u6750\u6599\u7684\u7ed3\u6784\u53d8\u5316\uff0c\u7535\u6781\u548c\u7535\u89e3\u6db2\u4e4b\u95f4\u7684\u526f\u53cd\u5e94\uff0c\u8fd9\u4e9b\u53cd\u5e94\u901a\u5e38\u6301\u7eed\u53d1\u751f\uff0c\u56e0\u6b64\uff0c\u9610\u660e\u5177\u4f53\u673a\u5236\u6781\u5177\u6311\u6218\u6027\u3002\u7528\u7b2c\u4e00\u6027\u539f\u7406\u6765\u7814\u7a76\u7535\u6781\u6d3b\u6027\u6750\u6599\u7684\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\uff0c\u53ef\u4ee5\u6709\u52a9\u4e8e\u9610\u660e\u4e0d\u540c\u7c7b\u578b\u7684\u76f8\u8f6c\u53d8\uff0c\u53ca\u5176\u5728\u5b9e\u9645\u5de5\u4f5c\u73af\u5883\u6216\u9ad8\u6e29\u6761\u4ef6\u4e0b\u7684\u9a71\u52a8\u529b\u3002Li2<\/sub>FeSiO4<\/sub>\u662f\u53d1\u751f\u4e0d\u53ef\u9006\u76f8\u8f6c\u53d8\uff0c\u968f\u5faa\u73af\u8fc7\u7a0b\u7535\u5316\u5b66\u6027\u80fd\u53d8\u5f02\u7684\u4e00\u4e2a\u4f8b\u5b50\uff0c\u5b83\u53ef\u4ee5\u6839\u636e\u5408\u6210\u60c5\u51b5\u751f\u6210\u591a\u6676\u578b\uff0c\u7136\u800c\uff0c\u4e0d\u8bba\u591a\u6676\u76f8\u7c7b\u578b\uff0c\u5176\u7535\u5316\u5b66\u6027\u80fd\u5728\u7b2c\u4e00\u5468\u5faa\u73af\u540e\u4ea7\u751f\u53d8\u5316\u3002Seo\u7b49\u548cEames\u7b49\u4f7f\u7528\u4e0d\u540c\u591a\u6676\u578b\u76f8\u5728\u5145\u653e\u7535\u8fc7\u7a0b\u7684\u80fd\u91cf\u8ba1\u7b97\u63ed\u793a\u4e86\u8fd9\u4e00\u73b0\u8c61\u7684\u672c\u8d28\u3002<\/p>\n

\"\"<\/h1>\n

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\u7535\u6c60\u6750\u6599\u7684\u52a8\u529b\u5b66\u6027\u80fd<\/strong><\/p>\n

3.1\u76f8\u53d8\u7406\u8bba\u548c\u5f39\u6027\u80fd\u5e26\u6cd5<\/strong><\/p>\n

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\u76f8\u53d8\u7406\u8bba\u548c\u5f39\u6027\u80fd\u5e26\u6cd5\u5728\u7406\u89e3\u7535\u6781\u6750\u6599\u4e2d\u9502\u79bb\u5b50\u6269\u6563\u53d1\u6325\u7740\u91cd\u8981\u4f5c\u7528\u3002\u5728\u9502\u9644\u52a0\u5c42\u72b6\u6c27\u5316\u7269(Li2<\/sub>MO3<\/sub>,M\u662f\u8fc7\u6e21\u65cf\u91d1\u5c5e)\u4e2d\uff0c\u9502\u79bb\u5b50\u6269\u6563\u52a8\u529b\u5b66\u4e5f\u53ef\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u5f97\u51fa\u3002\u8fd1\u671f\u7814\u7a76\u8868\u660e\uff0c\u9502\u79bb\u5b50\u6269\u6563\u53ef\u4ee5\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u9884\u6d4b\uff0c\u4e0d\u4ec5\u9002\u7528\u4e8e\u4e2d\u95f4\u5c42\u5316\u5408\u7269\uff0c\u8fd8\u53ef\u7528\u4e8e\u9502-\u7a7a\u6c14\u7535\u6c60\u548c\u94a0-\u7a7a\u6c14\u7535\u6c60\u7684\u7535\u6781\u6750\u6599\u7684\u5f62\u6210\/\u5206\u89e3\u53cd\u5e94\u8fc7\u7a0b\u3002<\/p>\n

\"\"<\/h1>\n

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\"\"<\/h1>\n

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3.2 \u9502\u79bb\u5b50\u8dc3\u8fc1\u7684\u7edf\u8ba1<\/strong><\/p>\n

\u9502\u79bb\u5b50\u6269\u6563\u52a8\u529b\u5b66\u5224\u636e\u57fa\u4e8e\u4e0d\u76f8\u4e92\u4f5c\u7528\u7c92\u5b50\u6269\u6563\u7684\u76f8\u53d8\u7406\u8bba\uff0c\u4e3a\u9502\u79bb\u5b50\u8fc1\u79fb\u63d0\u4f9b\u4e86\u4e00\u4e2a\u6709\u610f\u4e49\u7684\u89c2\u70b9\u3002\u7136\u800c\uff0c\u8be5\u7406\u8bba\u4ec5\u9002\u7528\u4e8e\u7a33\u5b9a\u7684\u4e3b\u7ed3\u6784\u4e2d\uff0c\u6d53\u5ea6\u6781\u4f4e\u7684\u9502\u79bb\u5b50\u6216\u7a7a\u4f4d\u7684\u5355\u4e2a\u8dc3\u8fc1\u4e8b\u4ef6\u3002\u603b\u4f53\u7684\u9502\u6269\u6563\u5305\u62ec\u4e00\u5b9a\u65f6\u95f4\u8303\u56f4\u5185\u7684\u5f88\u591a\u5355\u4e2a\u8dc3\u8fc1\u4e8b\u4ef6\u3002\u9502\u6269\u6563\u52a8\u6001\u8fc7\u7a0b\u53ef\u4ee5\u7528\u57fa\u4e8e\u9502\u79bb\u5b50\u8dc3\u8fc1\u7684\u8f68\u8ff9\u63cf\u8ff0\uff0c\u4f7f\u7528\u516c\u8ba4\u7684\u7edf\u8ba1\u65b9\u6cd5\uff0c\u52a8\u529b\u5b66\u8499\u7279\u5361\u6d1b\uff08KMC\uff09\u548c\u4ece\u5934\u7b97\u5206\u5b50\u52a8\u529b\u5b66\u8ba1\u7b97\uff08AIMD\uff09\u8fdb\u884c\u8bc4\u4ef7\u3002<\/p>\n

\"\"<\/h1>\n

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4.\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u4e0e\u5b9e\u9a8c\u8868\u5f81\u624b\u6bb5\u7ed3\u5408<\/strong><\/p>\n

4.1 X\u5c04\u7ebf\u5438\u6536\u5149\u8c31\u548c\u7535\u5b50\u80fd\u91cf\u635f\u5931\u8c31\u5206\u6790<\/strong><\/p>\n

DFT\u8ba1\u7b97\u7684\u4ee3\u8868\u6027\u4f18\u52bf\u4e4b\u4e00\u662f\u80fd\u51c6\u786e\u63cf\u8ff0\u7cfb\u7edf\u7684\u7535\u5b50\u7ed3\u6784\uff0c\u53ef\u5bf9X\u5c04\u7ebf\u5438\u6536\u5149\u8c31\u548c\u7535\u5b50\u80fd\u91cf\u635f\u5931\u8c31\u5206\u6790\u4e2d\u7684\u82af\u7535\u5b50\u8c31\u8fdb\u884c\u6a21\u62df\u3002\u82af\u7535\u5b50\u8c31\u65b9\u6cd5\u7684\u5173\u952e\u539f\u5219\u662f\u6d4b\u91cf\u7535\u5b50\u4ece\u539f\u59cb\u6001\u5230\u6fc0\u53d1\u6001\u7684\u8f6c\u53d8\u3002\u56e0\u6b64\uff0c\u5bf9\u6fc0\u53d1\u6001\u7684\u51c6\u786e\u8ba1\u7b97\u6709\u52a9\u4e8e\u5bf9\u6d4b\u91cf\u7ed3\u679c\u8fdb\u884c\u89e3\u91ca\u3002\u7136\u800c\uff0c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u4f5c\u4e3a\u786e\u5b9a\u57fa\u6001\u800c\u975e\u6fc0\u53d1\u6001\u7684\u7406\u8bba\uff0c\u5728\u8ba1\u7b97\u4e2d\u5e38\u5e38\u9700\u8981\u9644\u52a0\u5904\u7406\u3002<\/p>\n

\"\"<\/h1>\n

\u56fe7\uff1aa) Li2<\/sub>Sx<\/sub><\/em>( x <\/em>=2-8) \u6eb6\u89e3\u5728\u56db\u7518\u9187\u4e8c\u7532\u919a\u4e2dS\u7684K\u8fb9\u754cX\u5c04\u7ebf\u5438\u6536\u5149\u8c31\u6a21\u62df\uff0c\u65b9\u6cd5\u4e3a\u6e29\u5ea6\u4e3a298K\u65f6\u57fa\u4e8e\u4ece\u5934\u7b97\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08AIMD\uff09\uff1bb)\u6837\u54c1\u57282.25\uff0c2.02\uff0c1.5V\u653e\u7535\u6761\u4ef6\u4e0b\u7406\u8bba\u7684\u6700\u4f73\u62df\u5408\u5149\u8c31\uff08\u865a\u7ebf\uff09\u548cXAS\u6d4b\u91cf\uff08\u5b9e\u7ebf\uff09\u7684\u7ed3\u679c\u6bd4\u8f83\uff1bc) \u7ecf\u8fc7\u590d\u6742\u8ba1\u7b97\u6240\u5f97\u7684LFP\u7684\u6676\u4f53\u573a\u56fe\uff1bd) LFP\u4e2dFe-L3\u7684XAS\u5149\u8c31\u7684\u7406\u8bba\u8ba1\u7b97\u7ed3\u679c\uff1be)\u7535\u573a\u65b9\u5411\u6cbfb\u8f74\uff08\u7ea2\u8272\uff09\u548cc\u8f74\uff08\u9ed1\u8272\uff09\u65f6\uff0c LFP \u5355\u6676\u7684Fe-L3\u603b\u7535\u5b50\u4ea7\u989dXAS\u5149\u8c31\u3002<\/p>\n

4.2 \u6838\u78c1\u5171\u632f\u63a2\u6d4b<\/strong><\/p>\n

\u6838\u78c1\u5171\u632f\u68c0\u6d4b\u662f\u57fa\u4e8e\u78c1\u573a\u4e2d\u6838\u78c1\u77e9\u7684\u5c40\u57df\u76f8\u4e92\u4f5c\u7528\uff0c\u56e0\u6b64\u53ef\u4ee5\u63d0\u4f9b\u5c40\u57df\u5316\u5b66\u73af\u5883\u7684\u4fe1\u606f\u3002\u6d4b\u5f97\u7684\u62c9\u83ab\u5c14\u9891\u7387\u662f\u5f3a\u78c1\u573a\u4e0b\u65cb\u8fdb\u8fd0\u52a8\u7684\u9891\u7387\uff0c\u7ed9\u51fa\u4e86\u6838\u81ea\u65cb\u6001\u4e4b\u95f4\u7684\u80fd\u91cf\u5dee\u3002\u4efb\u4f55\u6270\u52a8\uff08\u5982\u5c40\u57df\u539f\u5b50\u6216\u5316\u5b66\u73af\u5883\u7684\u53d8\u5316\uff09\u90fd\u4f1a\u81f4\u4f7fNMR\u4fe1\u53f7\u7684\u8f6c\u53d8\u3002\u56e0\u6b64\uff0c\u6838\u78c1\u5171\u632f\u68c0\u6d4b\u63d0\u4f9b\u4e86\u5c40\u57df\u6676\u4f53\u548c\u7535\u5b50\u7ed3\u6784\u7684\u4fe1\u606f\u3002\u4f7f\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u7535\u5b50\u7ed3\u6784\u53ef\u4ee5\u7528\u4e8e\u751f\u6210\u7406\u8bba\u7684NMR\u5149\u8c31\u548c\u53c2\u91cf\uff0c\u5bf9\u5b9e\u9a8c\u4e2d\u539f\u5b50\u5468\u56f4\u5c40\u57df\u5316\u5b66\u73af\u5883\u7684NMR\u5149\u8c31\u8fdb\u884c\u89e3\u91ca\u3002\u4f7f\u7528\u5c40\u57df\u539f\u5b50\u4e2d\u5fc3\u57fa\u7840\u8bbe\u5b9a\u7684\u5168\u7535\u5b50\u8ba1\u7b97\u6216\u5206\u5b50\u8f68\u9053\u6a21\u578b\u5df2\u6210\u529f\u5e94\u7528\u4e8e\u63cf\u8ff0\u5c40\u57df\u7ed3\u6784\u6027\u80fd\u4e2d\u3002\u7136\u800c\uff0c\u8ba1\u7b97\u63cf\u8ff0\u771f\u5b9e\u56fa\u4f53\u5177\u6709\u9ad8\u6210\u672c\u548c\u5c40\u9650\uff0c\u8fd9\u4f7f\u5f97\u7814\u7a76\u4eba\u5458\u5f00\u53d1\u51fa\u4e00\u79cd\u66ff\u4ee3\u65b9\u6cd5\uff1aGIPAW\u662f\u4e00\u79cd\u5e73\u9762\u6ce2\u8d5d\u52bf\u65b9\u6cd5\uff0c\u53ef\u8ba1\u7b97\u8be5\u7cfb\u7edf\u5bf9\u5916\u90e8\u78c1\u573a\u7684\u54cd\u5e94\u3002<\/p>\n

\"\"<\/h1>\n

\u56fe8\uff1aa) LiMnPO4<\/sub>\u548cLiFePO4<\/sub>\u4e2dMn2+<\/sup>\/Fe2+<\/sup>\u6df7\u5408\u76f8\u670932\u4e2a\u53ef\u80fd\u7684\u6784\u578b\uff0c\u56fe\u4e3a\u4e0d\u540c\u6784\u578b\u7684TM-O-P\u8def\u5f84\u6807\u8bb0\u8ddd\u79bb\u548c\u952e\u89d2\u3002b) x <\/em>=0.75\uff0c0.5\u548c0.25\u65f6\u7684\u5b9e\u9a8c\u548c\u62df\u5408\u7684\u76f8\u5404\u5411\u540c\u6027\u5149\u8c31\u60c5\u51b5\uff1bc) \u4f7f\u7528\u62df\u5408\u6570\u636e\u4e2d\u7684\u4e3b\u8981\u90e8\u5206\u5f97\u5230\u7684LiFe0.25<\/sub>Co0.75<\/sub>PO4<\/sub>\u548cLiFe0.75<\/sub>Co0.25<\/sub>PO4<\/sub>\u7684\u5cf0\u5f62\u3002<\/p>\n

4.3 \u900f\u5c04\u7535\u955c<\/strong><\/p>\n

\u900f\u5c04\u7535\u5b50\u663e\u5fae\u955c\u56fe\u50cf\u6765\u6e90\u4e8e\u6837\u54c1\u7535\u5b50\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u7528\u859b\u5b9a\u8c14\u65b9\u7a0b\u6765\u57fa\u672c\u63cf\u8ff0\u3002\u56e0\u6b64\uff0c\u7406\u8bba\u4e0a\uff0c\u6676\u4f53\u7ed3\u6784\u4e2d\u57fa\u6001\u603b\u7535\u8377\u5bc6\u5ea6\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u53ef\u4ee5\u751f\u6210\u539f\u5b50\u50cf\uff0c\u5e76\u4e0e\u5b9e\u9a8c\u83b7\u5f97\u7684\u56fe\u50cf\u76f4\u63a5\u5bf9\u6bd4\u3002\u5b9e\u9645\u4e0a\uff0c\u6700\u7ec8\u6001\u7684\u751f\u6210\u8981\u6c42\u5f88\u591a\u9644\u52a0\u6b65\u9aa4\u3002\u5e03\u6d1b\u8d6b\u6ce2\u8fd1\u4f3c\u548c\u591a\u5c42\u8fd1\u4f3c\u662f\u8ba1\u7b97\u539a\u6837\u54c1\u7684\u7535\u5b50\u6ce2\u7684\u6700\u5e38\u7528\u65b9\u6cd5\u3002\u5f88\u591a\u5546\u7528\u7684\u56fe\u50cf\u6a21\u62df\u8f6f\u4ef6\u5305\u5e94\u7528\u4e86\u8fd9\u4e9b\u65b9\u6cd5\u3002\u548c\u6a21\u62df\u539f\u5b50\u6838\u5c42\u7ea7\u7684\u5149\u8c31\u7c7b\u4f3c\uff0c\u591a\u79cd\u53ef\u80fd\u7684\u6a21\u578b\u7ed3\u6784\u6240\u751f\u6210\u7684\u56fe\u50cf\u901a\u5e38\u548c\u5b9e\u9a8c\u56fe\u50cf\u5bf9\u6bd4\uff0c\u6765\u4e3a\u7ed3\u6784\u5224\u522b\u63d0\u4f9b\u65b9\u6cd5\uff0c\u6e05\u9664\u53ef\u80fd\u7684\u6a21\u7cca\u90e8\u5206\u3002<\/p>\n

\"\"<\/h1>\n

\u56fe9\uff1aa) \u4e09\u89d2\u6bcd\u7ed3\u6784\uff08Li[Ni0.5<\/sub>Mn0.5<\/sub>]O2<\/sub>\uff09\u4e0e\u5355\u659c\u76f8Li[Li1\/3<\/sub>Mn2\/3<\/sub>]O2 (Li2<\/sub>MnO3<\/sub>) \u548c\u4e0d\u540c\u6709\u5e8f\u5ea6\u7684\u56fa\u6eb6\u4f53\u6784\u6210\u7684\u4e24\u76f8\u7cfb\u7edfLi[Li0.2<\/sub>Ni0.2<\/sub>Mn0.6<\/sub>]O2<\/sub>\u4e2d\uff0c\u5355\u5c42\u8fc7\u6e21\u7ec4\u91d1\u5c5e\u7684\u539f\u5b50\u6392\u5217\u60c5\u51b5\uff1bb) Li[Li0.2<\/sub>Ni0.2<\/sub>Mn0.6<\/sub>]O2<\/sub>\u6676\u4f53\u7684\u50cf\u5dee\u6821\u6b63\u626b\u63cf\u900f\u5c04\u5f0f\u7535\u5b50\u663e\u5fae\u955c\uff08STEM\uff09\u56fe\u50cf\uff1b\u9009\u533a\u7535\u5b50\u884d\u5c04\u56fe\u50cf\uff0cc)\u5b9e\u9a8c\u548cd)\u6a21\u62df\u7684\u53e0\u52a0\u7ed3\u679c\u3002e) [010]\u6676\u5e26\u8f74\u4e0a\uff0c\u5bf9\u4e0d\u540c\u6676\u4f53\u6a21\u578b\u7684\u8868\u9762\u91cd\u5efa\u5c42\u7684\u5b9e\u9a8c\u548c\u6a21\u62df\u7ed3\u679c\u6bd4\u8f83\u3002<\/p>\n

\u3010\u603b\u7ed3\u6216\u5c55\u671b\u3011<\/strong><\/p>\n

\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\uff0c\u7279\u522b\u662f\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\uff0c\u5bf9\u4e8e\u7406\u89e3\u7535\u6c60\u76f8\u5173\u6280\u672f\u6709\u7740\u91cd\u8981\u4f5c\u7528\u3002\u5728\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u6210\u529f\u7684\u80cc\u540e\uff0c\u6b63\u5728\u5c55\u5f00\u53ef\u4ee5\u51c6\u786e\u63cf\u8ff0\u7535\u5b50\u7ed3\u6784\u5e76\u9884\u6d4b\u6750\u6599\u6027\u80fd\u7684\u4ea4\u6362\u5173\u8054\u51fd\u6570\u7684\u7814\u7a76\u3002<\/p>\n

\u5c3d\u7ba1\u5408\u7406\u9009\u62e9\u4ea4\u6362\u5173\u8054\uff08XC\uff09\u51fd\u6570\u5bf9\u4e8e\u83b7\u5f97\u51c6\u786e\u53ef\u4fe1\u7684\u8ba1\u7b97\u7ed3\u679c\uff0c\u6ca1\u6709\u5355\u4e00\u7684\u4ea4\u6362\u5173\u8054\u51fd\u6570\u53ef\u4ee5\u666e\u904d\u9002\u7528\u4e8e\u5404\u79cd\u6750\u6599\u4f53\u7cfb\uff0c\u63d0\u4f9b\u53ef\u4fe1\u7ed3\u679c\u3002\u8fd9\u4e00\u4e0d\u8db3\u663e\u8457\u964d\u4f4e\u4e86\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u5bf9\u6750\u6599\u8bbe\u8ba1\u7684\u9884\u6d4b\u80fd\u529b\uff1b\u56e0\u6b64\uff0c\u63a5\u4e0b\u6765\u7684\u7406\u8bba\u5de5\u4f5c\u5e94\u8be5\u805a\u7126\u4e8e\u89e3\u51b3\u8fd9\u4e00\u95ee\u9898\u3002<\/p>\n

\u81f3\u4eca\uff0c\u5927\u591a\u6570\u7535\u6781\u6750\u6599\u5c5e\u4e8e\u4e2d\u95f4\u5c42\u6676\u4f53\u7535\u6781\u6750\u6599\uff0c\u56e0\u6b64\uff0c\u57fa\u4e8e\u5468\u671f\u6027\u754c\u9762\u73af\u5883\u7684\u7406\u8bba\u7814\u7a76\u6210\u529f\u5f97\u5230\u5e94\u7528\uff0c\u83b7\u5f97\u6d77\u91cf\u4fe1\u606f\u7684\u540c\u65f6\u663e\u8457\u964d\u4f4e\u4e86\u8ba1\u7b97\u6210\u672c\u3002\u7136\u800c\uff0c\u968f\u7740\u5bf9\u9ad8\u80fd\u91cf\u7535\u6c60\u9700\u6c42\u7684\u4ea7\u751f\uff0c\u4e00\u4e9b\u975e\u4f20\u7edf\u6447\u6905\u5f0f\u6982\u5ff5\u7684\u65b0\u578b\u7535\u6c60\u7cfb\u7edf\u88ab\u63d0\u51fa\uff0c\u4f8b\u5982\u9502-\u7a7a\u6c14\u7535\u6c60\u3001\u9502\u786b\u7535\u6c60\u548c\u9502\u91d1\u5c5e\u7535\u6c60\u3002\u8fd9\u4e9b\u7535\u6c60\u7cfb\u7edf\u548c\u4f20\u7edf\u7535\u6c60\u7cfb\u7edf\u53cd\u5e94\u8def\u5f84\u5927\u76f8\u5f84\u5ead\uff0c\u5305\u62ec\u5de5\u4f5c\u65f6\u6eb6\u89e3\u7c7b\u578b\u7684\u5f62\u6210\u548c\u8868\u9762\u53cd\u5e94\u3002\u56e0\u6b64\uff0c\u5e94\u8be5\u6709\u8db3\u591f\u7684\u5de5\u4f5c\u805a\u7126\u4e8e\u7528\u5408\u7406\u7684\u65b9\u6cd5\u63cf\u8ff0\u7535\u89e3\u6db2\u73af\u5883\u4e2d\u7684\u5206\u5b50\u7c7b\u578b\uff0c\u4ee5\u53ca\u6750\u6599\u7684\u8868\u9762\u548c\u754c\u9762\u6027\u80fd\u3002\u8fd8\u9700\u8981\u6709\u8d85\u8d8a\u5468\u671f\u6027\u7cfb\u7edf\u7684\u8ba1\u7b97\u65b9\u6848\u5916\u5ef6\uff0c\u76f8\u5e94\u5730\uff0c\u8fd9\u9700\u8981\u66f4\u591a\u7684\u8ba1\u7b97\u8d44\u6e90\u548c\u8ba1\u7b97\u65b9\u6cd5\u7684\u8fdb\u4e00\u6b65\u53d1\u5c55\u3002<\/p>\n

\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u4e0e\u5b9e\u9a8c\u8868\u5f81\u624b\u6bb5\u7ed3\u5408\uff0c\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u5b9e\u9a8c\u8868\u5f81\u4eff\u771f\u6280\u672f\u505a\u51fa\u4e86\u7a81\u51fa\u8d21\u732e\u3002\u5728\u7535\u6c60\u6750\u6599\u7684\u7406\u8bba\u7814\u7a76\u521d\u59cb\u53d1\u5c55\u9636\u6bb5\uff0c\u57fa\u672c\u6027\u80fd\u6bd4\u5982\u5e73\u8861\u7535\u538b\uff0c\u76f8\u7a33\u5b9a\u6027\u548c\u79bb\u5b50\u8df3\u8dc3\u7684\u6fc0\u6d3b\u80fd\u5792\uff0c\u53ef\u4ee5\u8ba1\u7b97\u5f97\u51fa\uff0c\u5e76\u4e0e\u5b9e\u9a8c\u503c\u8fdb\u884c\u76f4\u63a5\u5bf9\u6bd4\uff0c\u6709\u52a9\u4e8e\u5bf9\u5b9e\u9a8c\u89c2\u6d4b\u6570\u636e\u8fdb\u884c\u89e3\u91ca\u3002\u7136\u800c\uff0c\u968f\u7740\u7535\u6c60\u7814\u7a76\u8d8a\u6765\u8d8a\u5e7f\u6cdb\uff0c\u66f4\u591a\u7cbe\u5bc6\u8868\u5f81\u624b\u6bb5\u7684\u4f7f\u7528\u9700\u8981\u5bf9\u7535\u6c60\u6027\u80fd\u7684\u66f4\u6df1\u7406\u89e3\u3002\u8fd9\u4e9b\u65b0\u65b9\u6cd5\u5bf9\u7ed3\u679c\u7684\u89e3\u91ca\u9700\u8981\u7406\u8bba\u4e0a\u7684\u652f\u6301\u3002\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u5bf9\u5b9e\u9a8c\u8868\u5f81\u7684\u6a21\u62df\u5728\u672a\u6765\u7684\u7535\u6c60\u6750\u6599\u7814\u7a76\u4e2d\u5c06\u53d1\u6325\u8d8a\u6765\u8d8a\u91cd\u8981\u7684\u4f5c\u7528\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5<\/strong>\uff1aUsing First-Principles Calculations for the Advancement\u00a0<\/a>of Materials for Rechargeable Batteries<\/a>(Adv. Funct. Mater., 2017, DOI: 10.1002\/adfm.201702887)<\/p>\n

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\"\"<\/a><\/p>\n

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