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\u6269\u6563\u673a\u7406\u4e0e\u76f8\u53d8\u7b49\u6027\u80fd\u8fdb\u884c\u7814\u7a76\uff0c\u6709\u52a9\u4e8e\u7406\u89e3\u8fd9\u4e9b\u7535\u6781\u6750\u6599\u7684\u7535\u5316\u5b66\u6027\u80fd\u53ca\u5176\u6750\u6599\u7684\u8fdb\u4e00\u6b65\u4f18\u5316\u8bbe\u8ba1\u3002\u6b64\u5916\uff0c\u8be5\u7efc\u8ff0\u6587\u7ae0\u4e5f\u4ecb\u7ecd\u4e86\u6709\u673a\u6750\u6599\u4f5c\u4e3a\u94a0\u79bb\u5b50\u7535\u6c60\u6b63\u6781\u7684\u76f8\u5173\u8ba1\u7b97\u7814\u7a76\u3002<\/p>\n 3.2\u00a0<\/strong>\u8d1f\u6781\u6750\u6599<\/strong><\/p>\n \u56fe2.(a)<\/strong> \u4e0d\u540c\u78b1\u91d1\u5c5e\u5d4c\u5165\u77f3\u58a8\u7684\u603b\u5f62\u6210\u80fd\u4ee5\u53ca\u5d4c\u5165\u65f6\u4e0d\u540c\u9636\u6bb5\u7684\u5f62\u6210\u80fd[5]<\/sup>\u3002(b)<\/strong> \u94a0\u5408\u91d1\u6750\u6599\u7684\u7406\u8bba\u7535\u538b\u66f2\u7ebf\u4e0e\u5b9e\u9a8c\u7535\u538b\u66f2\u7ebf[6, 7]<\/sup>\u3002(c)<\/strong> 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\u8f6c\u5316\u7c7b\u6750\u6599Ma<\/span>Xb<\/span>\u7531\u4e8e\u5177\u6709\u9ad8\u7684\u6bd4\u5bb9\u91cf\uff0c\u4e5f\u5f97\u5230\u4e86\u4eba\u4eec\u7684\u7814\u7a76\u3002\u4f7f\u7528\u70ed\u529b\u5b66\u65b9\u6cd5\u8ba1\u7b97\u53ef\u4ee5\u5f97\u5230\u4e0d\u540c\u8f6c\u5316\u7c7b\u6750\u6599\u7684\u6bd4\u5bb9\u91cf\u4e0e\u5e73\u5747\u7535\u538b\u7b49\u91cd\u8981\u7535\u5316\u5b66\u7279\u6027 \uff08\u56fe2e\uff09\uff0c\u5e76\u6307\u5bfc\u7b5b\u9009\u51fa\u7406\u60f3\u6750\u6599\u8fdb\u884c\u4e0b\u4e00\u6b65\u7684\u6df1\u5165\u63a2\u7a76\uff0c\u4ece\u800c\u53ef\u4ee5\u63d0\u9ad8\u7535\u6c60\u6750\u6599\u7814\u53d1\u7684\u6210\u529f\u7387\u3002\u6b64\u5916\uff0c\u7efc\u8ff0\u4e5f\u4ecb\u7ecd\u4e86\u949b\u9178\u76d0\u6750\u6599\u4e0e\u5176\u4ed6\u4e8c\u7ef4\u6750\u6599\u4f5c\u4e3a\u94a0\u79bb\u5b50\u7535\u6c60\u8d1f\u6781\u7684\u76f8\u5173\u8ba1\u7b97\u7814\u7a76\u3002<\/p>\n 4.\u5c55\u671b<\/strong><\/p>\n \u867d\u7136\u5df2\u6709\u7684\u7406\u8bba\u8ba1\u7b97\u548c\u5b9e\u9a8c\u7814\u7a76\u5df2\u7ecf\u52a0\u6df1\u4e86\u5bf9\u73b0\u6709\u94a0\u79bb\u5b50\u7535\u6c60\u7535\u6781\u6750\u6599\u7684\u7406\u89e3\uff0c\u4f46\u662f\u5bf9\u4e8e\u94a0\u7535\u6c60\u6750\u6599\u7684\u4f18\u5316\u8bbe\u8ba1\u53ca\u5176\u7814\u53d1\u4ecd\u9700\u6301\u7eed\u7684\u7814\u7a76\uff0c\u4ee5\u671f\u4f7f\u5f97\u94a0\u79bb\u5b50\u7535\u6c60\u7684\u6027\u80fd\u8fbe\u5230\u6216\u8d85\u8fc7\u5f53\u524d\u7684\u9502\u79bb\u5b50\u7535\u6c60\u3002\u5176\u4e2d\uff0c\u7406\u8bba\u8ba1\u7b97\u548c\u5efa\u6a21\u6280\u672f\u53ef\u4ee5\u5e2e\u52a9\u63a2\u7a76\u94a0\u79bb\u5b50\u7535\u6781\u6750\u6599\u5de5\u4f5c\u7684\u6df1\u5c42\u6b21\u673a\u7406\uff0c\u4f8b\u5982\u6750\u6599\u76f8\u53d8\u3001\u7f3a\u9677\u751f\u6210\u3001\u539f\u5b50\u5c3a\u5ea6\u7684\u6269\u6563\u673a\u5236\uff0c\u5f25\u8865\u5b9e\u9a8c\u8868\u5f81\u624b\u6bb5\u7684\u4e0d\u8db3\u3002\u5148\u8fdb\u8ba1\u7b97\u6280\u672f\u7684\u5e94\u7528\u6709\u52a9\u4e8e\u52a0\u5feb\u9ad8\u6027\u80fd\u7535\u6781\u6750\u6599\u7814\u53d1\u901f\u5ea6\uff0c\u964d\u4f4e\u5176\u7814\u53d1\u6210\u672c\uff0c\u63d0\u9ad8\u5176\u8bbe\u8ba1\u6210\u529f\u7387\u3002\u8fd1\u671f\uff0c\u6750\u6599\u57fa\u56e0\u7ec4\u7684\u76f8\u5173\u7814\u7a76\u4e0e\u4eba\u5de5\u667a\u80fd\u548c\u673a\u5668\u5b66\u4e60\u6280\u672f\u7684\u53d1\u5c55\u53ef\u80fd\u4f1a\u5927\u5927\u63d0\u9ad8\u9ad8\u6027\u80fd\u7535\u6c60\u6750\u6599\u7684\u5bfb\u627e\uff0c\u53d1\u73b0\u548c\u7b5b\u9009\u6548\u7387\u3002\u9ad8\u6027\u80fd\u6750\u6599\u7684\u7406\u8bba\u8ba1\u7b97\u4e0e\u5b9e\u9a8c\u76f8\u7ed3\u5408\u6709\u671b\u4e3a\u4e0b\u4e00\u4ee3\u9ad8\u6027\u80fd\u94a0\u79bb\u5b50\u7535\u6c60\u6750\u6599\u7684\u53d1\u5c55\u5e26\u6765\u7a81\u7834\u3002<\/p>\n \u83ab\u4e00\u975e\u6559\u6388\u7814\u7a76\u7ec4\u7b80\u4ecb<\/strong><\/p>\n \u83ab\u4e00\u975e\u6559\u6388\u7814\u7a76\u7ec4\u4f4d\u4e8e\u9a6c\u91cc\u5170\u5927\u5b66\u6750\u6599\u79d1\u5b66\u4e0e\u5de5\u7a0b\u7cfb\u3002\u83ab\u4e00\u975e\u6559\u6388\u7814\u7a76\u7ec4\u81f4\u529b\u4e8e\u53d1\u5c55\u4e0e\u4f7f\u7528\u5148\u8fdb\u6750\u6599\u8ba1\u7b97\u6280\u672f\u6765\u7406\u89e3\u3001\u8bbe\u8ba1\u4e0e\u53d1\u73b0\u9ad8\u6027\u80fd\u6750\u6599\u3002\u8be5\u8bfe\u9898\u7ec4\u73b0\u9636\u6bb5\u7684\u7814\u7a76\u91cd\u70b9\u662f\u80fd\u91cf\u50a8\u5b58\u4e0e\u8f6c\u5316\u6750\u6599\uff0c\u4f8b\u5982\u5168\u56fa\u6001\u7535\u6c60\u3002\u7814\u7a76\u7ec4\u7684\u76f8\u5173\u6587\u7ae0\u53d1\u8868\u5728Nature, Nature Materials, Nature Communications, Advanced Energy Materials, Advanced Science, Journal of Materials Chemistry A, ACS Applied Materials & Interfaces\u7b49\u671f\u520a\u4e0a\u3002<\/p>\n \u9648\u6d77\u9f99\u6559\u6388\u7814\u7a76\u7ec4\u7b80\u4ecb<\/strong><\/p>\n \u9648\u6d77\u9f99\u6559\u6388\u8bfe\u9898\u7ec4\u5c5e\u4e8e\u4f50\u6cbb\u4e9a\u7406\u5de5\u5b66\u9662\u673a\u68b0\u5de5\u7a0b\u7cfb, \u5176\u7814\u7a76\u9886\u57df\u4e3b\u8981\u4e3a\u6e05\u6d01\u80fd\u6e90\u5b58\u50a8\u5668\u4ef6\u548c\u76f8\u5173\u7eb3\u7c73\u6280\u672f,\u5305\u62ec\u94a0\u79bb\u5b50\u7535\u6c60\uff0c\u9502\u79bb\u5b50\u7535\u6c60\uff0c\u5168\u56fa\u6001\u7535\u6c60\u7b49\u3002\u8be5\u8bfe\u9898\u7ec4\u7684\u6280\u672f\u7279\u8272\u5305\u62ec\u4e0e\u6750\u6599\u57fa\u56e0\u7ec4\u76f8\u5173\u7684\u6750\u6599\u8bbe\u8ba1\u548c\u5236\u5907\u6280\u672f\uff0c \u4ee5\u53ca\u5148\u8fdb\u7684\u539f\u4f4d\u8868\u5f81\u6280\u672f\u7684\u53d1\u5c55\u4e0e\u5e94\u7528\uff08\u57fa\u4e8e\u540c\u6b65\u8f90\u5c04\uff0c\u53f0\u5f0fX-\u5c04\u7ebf\u6e90\u7684\u539f\u4f4dX-\u5c04\u7ebf\u6280\u672f\u8868\u5f81\u6280\u672f\uff0c\u4e2d\u5b50\u6563\u5c04\uff0c\u56fa\u4f53\u6838\u78c1\u5171\u632f\u8868\u5f81\u7b49\uff09\u3002\u76f8\u5173\u7684\u4ee3\u8868\u6027\u7814\u7a76\u8bba\u6587\u53d1\u8868\u5728Nature Materials\uff0cJACS, Advanced Materials, Advanced Energy Materials\u7b49\u671f\u520a\u4e0a\u3002<\/p>\n \u53c2\u8003\u6587\u732e<\/strong><\/p>\n [1]\u00a0\u00a0 A. J. Toumar, S. P. Ong, W. D. Richards, S. Dacek, G. Ceder, Phys. Rev. Appl.<\/em> 2015<\/strong>, 4<\/em>, 064002.<\/p>\n [2]\u00a0\u00a0 Y. Mo, S. P. Ong, G. Ceder, Chem. <\/em>Mater.<\/em> 2014<\/strong>, 26<\/em>, 5208.<\/p>\n [3]\u00a0\u00a0 S. Kim, X. Ma, S. P. Ong, G. Ceder, Phys. Chem. Chem. Phys.<\/em> 2012<\/strong>, 14<\/em>, 15571.<\/p>\n [4]\u00a0\u00a0 S. T. Dacek, W. D. Richards, D. A. Kitchaev, G. Ceder, Chem. Mater.<\/em> 2016<\/strong>, 28<\/em>, 5450.<\/p>\n [5]\u00a0\u00a0 Y. Liu, B. V. Merinov, W. A. Goddard, Proc. Natl. Acad. Sci. U. S. A.<\/em> 2016<\/strong>, 113<\/em>, 3735.<\/p>\n [6]\u00a0\u00a0 V. L. Chevrier, G. Ceder, J. Electrochem. Soc.<\/em> 2011<\/strong>, 158<\/em>, A1011.<\/p>\n [7]\u00a0\u00a0 M. Mortazavi, Q. Ye, N. Birbilis, N. V. Medhekar, J. Power Sources<\/em> 2015<\/strong>, 285<\/em>, 29.<\/p>\n [8]\u00a0\u00a0 F. Klein, B. Jache, A. Bhide, P. Adelhelm, Phys. Chem. Chem. Phys.<\/em> 2013<\/strong>, 15<\/em>, 15876.<\/p>\n \u6587\u732e\u94fe\u63a5\uff1aComputational Studies of Electrode Materials in Sodium-Ion Batteries<\/a><\/strong>\uff08Adv. 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