{"id":108718,"date":"2017-10-26T22:11:18","date_gmt":"2017-10-26T14:11:18","guid":{"rendered":"\/\/m.iemloyee.com\/?p=108718"},"modified":"2025-07-14T14:13:38","modified_gmt":"2025-07-14T06:13:38","slug":"%e7%ac%ac%e4%b8%80%e6%80%a7%e5%8e%9f%e7%90%86%e8%ae%a1%e7%ae%97%e5%9c%a8%e9%94%82%e7%a6%bb%e5%ad%90%e7%94%b5%e6%b1%a0%e9%a2%86%e5%9f%9f%e7%9a%84%e5%ba%94%e7%94%a8","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=108718","title":{"rendered":"\u76d8\u70b9\uff1a \u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u5728\u9502\u79bb\u5b50\u7535\u6c60\u9886\u57df\u7684\u5e94\u7528"},"content":{"rendered":"

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

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\u5176\u4e2d\uff0c\u5728\u9502\u7535\u9886\u57df\uff0c\u5229\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u4e3a\u9502\u79bb\u5b50\u7535\u6c60\u6750\u6599\u7684\u8bbe\u8ba1\u63d0\u4f9b\u7684\u7406\u8bba\u5e94\u7528\u4e3b\u8981\u96c6\u4e2d\u4e8e\u4ee5\u4e0b\u51e0\u4e2a\u65b9\u9762\uff1a<\/p>\n

1 <\/strong>\u5de5\u4f5c\u7535\u538b\u7684\u8ba1\u7b97<\/strong><\/p>\n

\u9502\u79bb\u5b50\u5d4c\u5165\u7535\u538b\u662f\u9502\u79bb\u5b50\u7535\u6c60\u7684\u4e00\u4e2a\u91cd\u8981\u53c2\u6570\uff0c\u800c\u7406\u60f3\u7684\u6750\u6599\u662f\u6b63\u6781\u6750\u6599\u7684\u7535\u538b\u5e73\u53f0\u8db3\u591f\u9ad8\u3001\u8d1f\u6781\u6750\u6599\u7684\u7535\u538b\u5e73\u53f0\u8db3\u591f\u4f4e\uff0c\u624d\u80fd\u5f97\u5230\u8f83\u9ad8\u7684\u5de5\u4f5c\u7535\u538b\uff0c\u8fdb\u800c\u4e3a\u9502\u79bb\u5b50\u7535\u6c60\u63d0\u4f9b\u8f83\u9ad8\u7684\u80fd\u91cf\u5bc6\u5ea6\u3002\u7b2c\u4e00\u6027\u539f\u7406\u53ef\u4ee5\u901a\u8fc7\u8ba1\u7b97\u6750\u6599\u57fa\u6001\u7684\u7535\u5b50\u603b\u80fd\u91cf\u8ba1\u7b97\u51fa\u5e73\u5747\u5d4c\u9502\u7535\u538b\uff08average intercalationvoltage\uff0cAIV\uff09\uff0c\u4e0e\u5b9e\u9a8c\u6d4b\u5230\u7684\u7535\u538b\u6570\u503c\u6bd4\u8f83\u63a5\u8fd1\uff0c\u5176\u539f\u7406\u9610\u8ff0\u5982\u4e0b\uff0c\u4f8b\u5982\u7535\u6781\u53cd\u5e94\u5f0f\uff1a<\/p>\n

\"\"<\/p>\n

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

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

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

2 <\/strong>\u7535\u5b50\u4f20\u5bfc\u6027\u548c\u79bb\u5b50\u6269\u6563\u6027<\/strong><\/p>\n

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\u5229\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u7684\u65b9\u6cd5\uff0c\u53ef\u4ee5\u91c7\u7528NEB\uff08Nudged elastic band\uff09\u548cCI-NEB(A Climbing image nudged elastic band)\u7684\u65b9\u6cd5\uff0c\u5bf9\u6750\u6599\u4e2d\u9502\u79bb\u5b50\u7684\u6269\u6563\u80fd\u5792\u8fdb\u884c\u8ba1\u7b97\uff0c\u800c\u6269\u6563\u80fd\u5792\u5219\u5bf9\u5e94\u7740\u9502\u79bb\u5b50\u7684\u6269\u6563\u80fd\uff0c\u4e5f\u5c31\u662f\u6269\u6563\u901f\u7387\u3002\u6269\u6563\u80fd\u5792\u8d8a\u4f4e\u7684\u6750\u6599\uff0c\u5176\u6269\u6563\u901f\u7387\u8d8a\u5927\uff0c\u5219\u76f8\u5e94\u7684\u500d\u7387\u6027\u80fd\u5219\u8d8a\u9ad8\u3002\u50cf\u5927\u5bb6\u5728\u6587\u732e\u4e2d\u6240\u770b\u5230\u7684\u8bf8\u5982\u6b64\u7c7b\u7684\u6269\u6563\u80fd\u5792\u56fe5<\/sup>\uff0c\u90fd\u662f\u901a\u8fc7\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u7684\u65b9\u6cd5\u8fdb\u884c\u8ba1\u7b97\u7684\u3002N\u63ba\u6742\u77f3\u58a8\u70ef\u80fd\u591f\u6539\u5584\u8d1f\u6781\u6750\u6599\u7684\u9502\u79bb\u5b50\u6269\u6563\u901f\u7387\uff0c\u9664\u4e86\u5728\u5b9e\u9a8c\u4e2d\u6d4b\u5f97\u7684\u5b9e\u9a8c\u503c\u6765\u9a8c\u8bc1\u5916\uff0c\u4e5f\u53ef\u4ee5\u901a\u8fc7\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u6765\u8ba1\u7b97\u4e0d\u52a0N\u63ba\u6742\u77f3\u58a8\u70ef\u65f6\u6750\u6599\u4e2d\u9502\u79bb\u5b50\u7684\u6269\u6563\u80fd\u5792\uff0c\u901a\u8fc7\u548c\u52a0N\u63ba\u6742\u77f3\u58a8\u70ef\u540e\u7684\u590d\u5408\u6750\u6599\u7684\u9502\u79bb\u5b50\u6269\u6563\u80fd\u5792\u8fdb\u884c\u5bf9\u6bd4\u6765\u5206\u6790\u590d\u5408\u6750\u6599\u4e2d\u6269\u6563\u80fd\u5792\u7684\u964d\u4f4e\u662f\u5426\u771f\u7684\u662f\u5f15\u5165N\u63ba\u6742\u77f3\u58a8\u70ef\u5f15\u8d77\u7684\u3002
\n
\"\"<\/a><\/strong><\/p>\n

3 <\/strong>\u6750\u6599\u7ed3\u6784\u7a33\u5b9a\u6027\u7684\u8ba1\u7b97<\/strong><\/p>\n

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4 <\/strong>\u50a8\u9502\u5bb9\u91cf\u7684\u8ba1\u7b97<\/strong><\/p>\n

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\u4f8b\u5982Wang\u7b498<\/sup>\u5229\u7528\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\u5f97\u5230\u4e86\uff08\u63ba\u6742\uff09\u77f3\u58a8\u70ef\u4e0e\u91d1\u5c5e\u6c27\u5316\u7269\u8d1f\u6781\u6750\u6599\u7684\u53cd\u5e94\u4ea7\u7269Li2<\/sub>O\u6784\u6210\u7684\u754c\u9762\u50a8\u9502\u5bb9\u91cf\uff0c\u4e3a\u91d1\u5c5e\u6c27\u5316\u7269\u5728\u5b9e\u9a8c\u4e2d\u6240\u89c2\u5bdf\u5230\u7684\u989d\u5916\u5bb9\u91cf\u7684\u4ea7\u751f\u63d0\u4f9b\u4e86\u673a\u7406\u7684\u89e3\u91ca\u3002<\/p>\n

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

 <\/p>\n

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Vasp\u8f6f\u4ef6\u5305\u5177\u6709\u4ee5\u4e0b\u4f18\u70b9:<\/p>\n

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(2)\u4f18\u5316\u7b97\u6cd5\u7684\u5b9e\u73b0(RMM-DISS,blocked Davidson\u548c\u5171\u8f6d\u68af\u5ea6\u7b97\u6cd5)\u6548\u7387\u9ad8\u3001\u7a33\u5b9a\u6027\u597d\u3002<\/p>\n

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(4)\u6240\u652f\u6301\u7684\u8ba1\u7b97\u673a\u5e73\u53f0(\u5355\u673a,\u8ba1\u7b97\u96c6\u7fa4\uff0c\u8d85\u7ea7\u6807\u91cf\u8ba1\u7b97\u673a\u548c\u8d85\u7ea7\u5411\u91cf\u8ba1\u7b97\u673a)\u975e\u5e38\u5e7f\u6cdb\uff0c\u51e0\u4e4e\u5728\u6240\u6709\u67b6\u6784(Intel\u7684Pentium\u7cfb\u5217\u3001Athlon\u7cfb\u5217\u7684CPU\u3001DEC\u7684Alpha\u673a\u7b49\u7b49)\u7684\u8ba1\u7b97\u673a\u5668\u7684\u8fd0\u884c\u6548\u7387\u90fd\u975e\u5e38\u9ad8\u3002<\/p>\n

\u53c2\u8003\u6587\u732e\uff1a<\/strong><\/p>\n

1.Liu, E.; Wang, J.; Shi, C.; Zhao, N.; He, C.; Li, J.; Jiang, J. Z., Anomalous Interfacial Lithium Storage in Graphene\/TiO2<\/sub> for Lithium Ion Batteries. Acs Applied Materials & Interfaces 2014<\/strong>, 6, 18147-18151.<\/p>\n

2.Fei, Z.; Cococcioni, M.; Kang, K.; Ceder, G., The Li Intercalation Potential of Limpo and Limsio Olivines with M\u00a0=\u00a0fe, Mn, Co, Ni. Electrochemistry Communications 2004<\/strong>, 6, 1144-1148.<\/p>\n

3.\u9648\u660c\u56fd; \u5218\u8273; \u53f8\u7389\u519b; \u9c81\u8574\u751c; \u738b\u4e3d; \u90d1\u6d2a\u6ce2, \u9502\u79bb\u5b50\u7535\u6c60\u6b63\u6781\u6750\u6599LiFePO4<\/sub>\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7814\u7a76. \u5206\u5b50\u79d1\u5b66\u5b66\u62a5(\u4e2d\u3001\u82f1\u6587) 2007<\/strong>, 23, 248-252.<\/p>\n

4.Hassan, A. S.; Navulla, A.; Meda, L.; Ramachandran, B. R.; Wick, C. D., Molecular Mechanisms for the Lithiation of Ruthenium Oxide Nanoplates as Lithium-Ion Battery Anode Materials: An Experimentally Motivated Computational Study. Journal of Physical Chemistry C 2015<\/strong>, 119, 150414120925004.<\/p>\n

5.Lv, Y.; Chen, B.; Zhao, N.; Shi, C.; He, C.; Li, J.; Liu, E., Interfacial Effect on the Electrochemical Properties of the Layered Graphene\/Metal Sulfide Composites as Anode Materials for Li-Ion Batteries. Surface Science 2016<\/strong>, 651, 10-15.<\/p>\n

6.Iddir, H.; Benedek, R., First-Principles Analysis of Phase Stability in Layered\u2013Layered Composite Cathodes for Lithium-Ion Batteries. Chemistry of Materials 2014<\/strong>, 26, 2407\u20132413.<\/p>\n

7.Gao, Y.; Wang, X.; Ma, J.; Wang, Z.; Chen, L., Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (Dft) Calculations. Chemistry of Materials 2015<\/strong>, 27, 3456-3461.<\/p>\n

8.Wang, T.; Zhao, N.; Shi, C.; Ma, L.; He, F.; He, C.; Li, J.; Liu, E., Interface and Doping Effects on Li Ion Storage Behavior of Graphene\/Li2<\/sub>O. Journal of Physical Chemistry C 2017<\/strong>.<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u6750\u6599\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\u4f60\u7684\u9752\u7750\u6295\u7a3f\u3002<\/p>\n

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