{"id":105680,"date":"2017-10-10T06:30:40","date_gmt":"2017-10-09T22:30:40","guid":{"rendered":"\/\/m.iemloyee.com\/?p=105680"},"modified":"2017-10-09T10:12:06","modified_gmt":"2017-10-09T02:12:06","slug":"%e9%a6%99%e6%b8%af%e7%a7%91%e6%8a%80%e5%a4%a7%e5%ad%a6chem-mater-%ef%bc%9a%e5%9b%ba%e6%80%81%e7%94%b5%e8%a7%a3%e8%b4%a8%e7%90%86%e8%ae%ba%e7%a0%94%e7%a9%b6%e5%8f%96%e5%be%97%e8%bf%9b%e5%b1%95","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=105680","title":{"rendered":"\u9999\u6e2f\u79d1\u6280\u5927\u5b66Chem. Mater.\uff1a\u56fa\u6001\u7535\u89e3\u8d28\u7406\u8bba\u7814\u7a76\u53d6\u5f97\u8fdb\u5c55"},"content":{"rendered":"
\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n \u56fa\u6001\u7535\u6c60\u6280\u672f\u662f\u7a81\u7834\u9502\u79bb\u5b50\u7535\u6c60\u80fd\u91cf\u5bc6\u5ea6\u74f6\u9888\u7684\u5173\u952e\u6280\u672f\u4e4b\u4e00\uff0c\u4e5f\u662f\u76ee\u524d\u7535\u5316\u5b66\u50a8\u80fd\u9886\u57df\u7684\u7814\u7a76\u70ed\u70b9\u3002[1]\u76f8\u6bd4\u4e8e\u4f20\u7edf\u9502\u79bb\u5b50\u7535\u6c60\uff0c\u7531\u4e8e\u4e0d\u542b\u6db2\u6001\u6709\u673a\u6eb6\u5242\uff0c\u56fa\u6001\u7535\u6c60\u4e0d\u5b58\u5728\u6f0f\u6db2\u3001\u80c0\u6c14\u71c3\u70e7\u7b49\u95ee\u9898\uff0c\u56e0\u6b64\u66f4\u52a0\u5b89\u5168\u3002\u53e6\u5916\uff0c\u76ee\u524d\u666e\u904d\u8ba4\u4e3a\u7531\u56fa\u6001\u7535\u89e3\u8d28\u904d\u5177\u6709\u8f83\u597d\u7684\u673a\u68b0\u5f3a\u5ea6\uff0c\u5728\u4f7f\u7528\u9502\u91d1\u5c5e\u8d1f\u6781\u65f6\u53ef\u4ee5\u907f\u514d\u679d\u6676\uff08dendrite\uff09\u751f\u957f\u95ee\u9898\u3002\u56fa\u6001\u7535\u6c60\u9762\u4e34\u7684\u4e3b\u8981\u95ee\u9898\u5728\u4e8e\u500d\u7387\u6027\u80fd\uff0c\u5373\u5145\u653e\u7535\u901f\u5ea6\u8f83\u6162\u3002\u4e3a\u4e86\u89e3\u51b3\u8be5\u95ee\u9898\uff0c\u9700\u8981\u5bfb\u627e\u5177\u6709\u6781\u9ad8\u79bb\u5b50\u7535\u5bfc\u7387\u7684\u56fa\u6001\u7535\u89e3\u8d28\u3002\u8fd1\u671f\uff0c\u591a\u79cd\u91d1\u5c5e\u787c\u6c22\u5316\u7269\uff08Li2<\/sub>B12<\/sub>H12<\/sub>\u3001LiCB11<\/sub>H12<\/sub>\u7b49\uff09[2][3]\u88ab\u53d1\u73b0\u5177\u6709\u6781\u9ad8\u7684\u79bb\u5b50\u7535\u5bfc\u7387\uff0c\u88ab\u8ba4\u4e3a\u6709\u671b\u6210\u4e3a\u4f18\u8d28\u56fa\u6001\u7535\u89e3\u8d28\uff0c\u4f46\u5176\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\u3001\u4e0e\u6b63\u8d1f\u6781\u4e4b\u95f4\u7684\u9002\u914d\u6027\u4ee5\u53ca\u6291\u5236\u679d\u6676\u751f\u957f\u7684\u80fd\u529b\u4ecd\u7136\u5b58\u5728\u8f83\u5927\u7591\u95ee\u3002<\/p>\n \u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n \u8fd1\u65e5\uff0c\u9999\u6e2f\u79d1\u6280\u5927\u5b66Francesco\u00a0Ciucci\u8bfe\u9898\u7ec4<\/strong>\u5229\u7528\u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u7cfb\u7edf\u7814\u7a76\u4e86Li\u3001Na\u3001Ca\u3001Mg\u7b49\u91d1\u5c5e\u787c\u6c22\u5316\u7269\u7684\u70ed\u529b\u5b66\u6027\u8d28\u53ca\u5176\u5728\u7535\u5316\u5b66\u6c27\u5316\u6761\u4ef6\u4e0b\u4e0e\u7535\u6781\u7684\u9002\u914d\u6027\uff0c\u5e76\u5728Chem. Mater.<\/strong>\u4e0a\u5728\u7ebf\u53d1\u8868\u4e86\u9898\u4e3a\u201d Metal-borohydrides as electrolytes for solid-state Li, Na, Mg and Ca batteries: a first-principles study<\/strong>\u201d\u7684\u7814\u7a76\u8bba\u6587\u3002[4]\u8be5\u7814\u7a76\u8868\u660e\u91d1\u5c5e\u787c\u6c22\u5316\u7269\u5728\u9ad8\u6c27\u5316\u7535\u4f4d\u4e0b\u70ed\u529b\u5b66\u4e0d\u7a33\u5b9a\uff0c\u4f46\u5176\u5206\u89e3\u4ea7\u7269\u5177\u6709\u8f83\u9ad8\u7684\u7535\u5316\u5b66\u7a97\u53e3\uff0c\u56e0\u6b64\u53ef\u4ee5\u9650\u5236\u7535\u89e3\u8d28\u819c\u7684\u8fdb\u4e00\u6b65\u5206\u89e3\uff0c\u57fa\u4e8e\u6b64\u7ed3\u679c\u4f5c\u8005\u63d0\u51fa\u4e86\u754c\u4e00\u79cd\u754c\u9762\u7a33\u5b9a\u5316\u673a\u5236\u5e76\u9884\u6d4bLi\u3001Na\u787c\u6c22\u5316\u7269\u7684\u5b8f\u89c2\u7535\u5316\u5b66\u7a97\u53e3\u53ef\u8fbe5V\u3002\u4f5c\u8005\u8fd8\u7814\u7a76\u4e86\u91d1\u5c5e\u787c\u6c22\u5316\u7269\u673a\u68b0\u6027\u80fd\u5e76\u53d1\u73b0\u5176\u5177\u6709\u8f83\u4f4e\u7684\u526a\u5207\u6a21\u91cf\uff0c\u56e0\u6b64\u5176\u4e0e\u7eaf\u91d1\u5c5e\u7535\u6781\u7684\u673a\u68b0\u9002\u914d\u6027\u8f83\u5dee\uff0c\u8f83\u96be\u6291\u5236\u679d\u6676\u751f\u957f\u3002\u901a\u8fc7\u5173\u8054\u9634\u79bb\u5b50\u8f6c\u52a8\u80fd\u5792\u4e0e\u5b9e\u9a8c\u89c2\u6d4b\u5230\u7684\u79bb\u5b50\u8d85\u5bfc\u76f8\u53d8\u6e29\u5ea6\uff08superionic\u00a0phase transition temperature\uff09\uff0c\u4f5c\u8005\u63d0\u51fa\u4e86\u63ba\u6742\u5f02\u534a\u5f84\u9634\u79bb\u5b50\u63d0\u9ad8\u79bb\u5b50\u7535\u5bfc\u7387\u7684\u65b9\u6cd5\u5e76\u5f97\u5230\u4e86\u5b9e\u9a8c\u9a8c\u8bc1\u3002<\/p>\n \u3010\u56fe\u6587\u89e3\u8bfb\u3011<\/strong><\/p>\n \u56fe1 \uff08a\uff09\u51e0\u79cd\u5e38\u89c1\u787c\u6c22\u5316\u7269\u9634\u79bb\u5b50\u7ed3\u6784\uff1b\uff08b\uff09Li2<\/sub>B12<\/sub>H12<\/sub>\u7684\u6676\u4f53\u7ed3\u6784<\/strong><\/p>\n \u901a\u8fc7\u8ba1\u7b97\u5927\u91cf\u53ef\u80fd\u5b58\u5728\u7684\u76f8\uff0c\u4f5c\u8005\u6784\u9020\u4e86Li\u3001Na\u3001Ca\u3001Mg\u787c\u6c22\u5316\u7269\u7684\u70ed\u529b\u5b66\u76f8\u56fe\u3002\u6b64\u524d\u5b9e\u9a8c\u4e2d\u53d1\u73b0\u7684\u51e0\u79cd\u7269\u8d28\u88ab\u53d1\u73b0\u662f\u7a33\u5b9a\u76f8\uff08LiBH4<\/sub>\u7b49\uff09\u6216\u4e9a\u7a33\u76f8\uff08Li2<\/sub>B10<\/sub>H10<\/sub>\u7b49\uff09\u3002\u5728Li\u3001Na\u3001Ca\u3001Mg\u4e2d\uff0c\u53ea\u6709Na\u7684\u787c\u6c22\u5316\u7269\u4e0eNa\u91d1\u5c5e\u4e4b\u95f4\u7a33\u5b9a\uff0cLi\u3001Na\u3001Ca\u7684\u787c\u6c22\u5316\u7269\u5747\u4f1a\u4e0e\u5176\u5bf9\u5e94\u7684\u91d1\u5c5e\u8d1f\u6781\u53cd\u5e94\u3002<\/p>\n \u56fe2\u00a0\uff08a\uff09Li-\uff08b\uff09Na-\uff08c\uff09Ca-\uff08d\uff09Mg-B-H\u4f53\u7cfb\u7684\u70ed\u529b\u5b66\u76f8\u56fe (\u03b1) LiB10<\/sub>H9<\/sub>, (\u03b2) Li2<\/sub>B10<\/sub>H10<\/sub>, (\u03b3) LiB3<\/sub>H8<\/sub>, (\u03b4) Na2<\/sub>B10<\/sub>H10<\/sub>, (\u03b5) Na2<\/sub>B6<\/sub>H6<\/sub>, and (\u03b6) NaB3<\/sub>H8<\/sub>.<\/strong><\/p>\n \u9664\u4e86Ca\u4ee5\u5916\u8fd9\u4e9b\u4e0e\u7eaf\u91d1\u5c5e\u7535\u6781\u7684\u53cd\u5e94\u9a71\u52a8\u529b\u5e76\u4e0d\u5f3a\uff0c\u56e0\u6b64\u53ea\u6709Ca\u7684\u787c\u6c22\u5316\u7269\u6bd4\u8f83\u5bb9\u6613\u5728\u8fd8\u539f\u7535\u4f4d\u4e0b\u5206\u89e3\u3002\u89c1\u56fe3\u7684\u7535\u5316\u5b66\u7a97\u53e3\u3002\u540c\u65f6\uff0cLiBH4<\/sub>\u7b49\u7269\u8d28\u5728\u6c27\u5316\u6761\u4ef6\u4e0b\u5bb9\u6613\u5206\u89e3\u6210\u4e3aLi2<\/sub>B12<\/sub>H12<\/sub>\uff0c\u800cLi2<\/sub>B12<\/sub>H12<\/sub>\u76f8\u5bf9\u7a33\u5b9a\uff0c\u4e0d\u4f1a\u7ee7\u7eed\u88ab\u6c27\u5316\uff0c\u56e0\u6b64\u53ef\u4ee5\u4fdd\u62a4LiBH4<\/sub>\u7b49\u56fa\u6001\u7535\u89e3\u8d28\uff08\u89c1\u56fe4\uff09<\/p>\n \u56fe3\u00a0\u5404\u79cd\u91d1\u5c5e\u787c\u6c22\u5316\u7269\u7684\u7535\u5316\u5b66\u7a97\u53e3<\/strong><\/p>\n \u56fe4 (a)LiBH4<\/sub>\u4e0e(b)Li2<\/sub>B12<\/sub>H12<\/sub>\u5728\u4e0d\u540c\u7535\u538b\u4e0b\u7684\u5206\u89e3\u4ea7\u7269\uff1b(c)\u754c\u9762\u7a33\u5b9a\u5316\u673a\u5236\u793a\u610f\u56fe<\/strong><\/p>\n \u56fe5 \u5404\u79cd\u91d1\u5c5e\u787c\u6c22\u5316\u7269\u7684\u529b\u5b66\u6027\u8d28\uff08\u526a\u5207\u6a21\u91cf\u3001\u4f53\u6a21\u91cf\u3001Pugh\u6bd4\u4f8b\uff09<\/strong><\/p>\n \u6b64\u524dMonroe\u7b49\u4eba[5]\u66fe\u4eca\u63d0\u51fa\u201c\u4e8c\u500d\u526a\u5207\u6a21\u91cf\u7406\u8bba\u201d\u7528\u4ee5\u9884\u6d4b\u7535\u89e3\u8d28\u662f\u5426\u80fd\u6291\u5236\u679d\u6676\u751f\u957f\uff1a\u5f53\u7535\u89e3\u8d28\u526a\u5207\u6a21\u91cf\u5927\u4e8e2\u500d\u91d1\u5c5e\u9502\u7684\u526a\u5207\u6a21\u91cf\uff0c\u8be5\u754c\u9762\u53ef\u4ee5\u8ba4\u4e3a\u7a33\u5b9a\u3002\u5bf9\u4e8eLi\u3001Na\u787c\u6c22\u5316\u7269\uff0c\u526a\u5207\u6a21\u91cf\u90fd\u6bd4\u8f83\u5c0f\uff0c\u56e0\u6b64\uff0c\u4e0d\u50cf\u4e4b\u524d\u6240\u5e7f\u6cdb\u8ba4\u4e3a\u7684\uff0c\u8fd9\u79cd\u56fa\u6001\u7535\u89e3\u8d28\u5f88\u53ef\u80fd\u4e0d\u80fd\u6291\u5236\u679d\u6676\u751f\u957f\u3002\u56e0\u6b64\u9700\u8981\u957f\u65f6\u95f4\u5927\u7535\u6d41\u5145\u653e\u7535\u6d4b\u8bd5\u3002<\/p>\n \u56fe6 \u91cf\u5b50\u5316\u5b66\u8ba1\u7b97\u5f97\u5230\u7684\u9634\u79bb\u5b50\u8f6c\u52a8\u80fd\u5792\u4e0e\u76f8\u53d8\u6e29\u5ea6\u5173\u7cfb\uff1b\u5404\u79cd\u91d1\u5c5e\u787c\u6c22\u5316\u7269\u7684\u9633\u79bb\u5b50\u7f3a\u9677\u5f62\u6210\u80fd<\/strong><\/p>\n \u91d1\u5c5e\u787c\u6c22\u5316\u7269\u5f80\u5f80\u5177\u6709\u4e24\u4e2a\u76f8\uff0c\u4f4e\u6e29\u4e0b\uff0c\u91d1\u5c5e\u787c\u6c22\u5316\u7269\u9634\u79bb\u5b50\u4e0d\u8f6c\u52a8\uff0c\u9633\u79bb\u5b50\u6269\u6563\u5f88\u6162\uff0c\u8fbe\u5230\u4e34\u754c\u6e29\u5ea6\uff0c\u9633\u79bb\u5b50\u6269\u6563\u901f\u5ea6\u53d1\u751f\u7a81\u589e\u3002\u56e0\u6b64\u964d\u4f4e\u4e34\u754c\u6e29\u5ea6\u5230\u5ba4\u6e29\u4e0b\u53ef\u4ee5\u6709\u6548\u63d0\u9ad8\u79bb\u5b50\u7535\u5bfc\u7387\uff0c\u4f5c\u8005\u53d1\u73b0\u964d\u4f4e\u4e34\u754c\u6e29\u5ea6\u4e0e\u9634\u79bb\u5b50\u8f6c\u52a8\u80fd\u5792\u6709\u9ad8\u5ea6\u76f8\u5173\u6027\uff08\u56fe6\uff09\uff0c\u5e76\u63d0\u51fa\u63ba\u6742\u4e0d\u7528\u534a\u5f84\u7684\u9634\u79bb\u5b50\u53ef\u4ee5\u964d\u4f4e\u8be5\u6e29\u5ea6\uff0c\u8be5\u65b9\u6cd5\u5728\u6700\u8fd1Yan Yigang\u7b49\u4eba[6]\u7684\u5b9e\u9a8c\u7814\u7a76\u4e2d\u5f97\u5230\u9a8c\u8bc1\u3002<\/p>\n \u56fe7 \u7b2c\u4e00\u6027\u52a8\u529b\u5b66\u6a21\u62dfNa\u3001Mg\u3001Ca\u787c\u6c22\u5316\u7269\u7684\u9633\u79bb\u5b50\u6269\u6563<\/strong><\/p>\n \u52a8\u529b\u5b66\u6a21\u62df\u8868\u660eMg\u4e0eCa\u787c\u6c22\u5316\u7269\u6269\u6563\u8f83\u6162\uff0c\u4e0d\u9002\u5408\u5728\u5ba4\u6e29\u5168\u56fa\u6001\u7535\u6c60\u4e2d\u5f53\u4f5c\u7535\u89e3\u8d28\u4f7f\u7528\u3002\uff08\u56fe7\uff09<\/p>\n \u6587\u732e\u94fe\u63a5\uff1aMetal-borohydrides as electrolytes for solid-state Li, Na, Mg and Ca batteries: a first-principles study<\/a>\uff08Chem. Mater.,2017,DOI:10.1021\/acs.chemmater.7b03284\uff09<\/p>\n \u3010\u76f8\u5173\u4ee3\u7801\u3011<\/strong><\/p>\n \u8be5\u7406\u8bba\u5de5\u4f5c\u76f8\u5173\u4ee3\u7801\u4e8e\u8fd1\u671f\u516c\u5e03\u5728Github\u4e0a\uff1ahttps:\/\/github.com\/luzihen\/AIMD_Toolkit<\/p>\n \u3010\u76f8\u5173\u5de5\u4f5c\u3011<\/strong><\/p>\n \u79bb\u5b50\u8d85\u5bfc\u4f53\u76f8\u5173\u7406\u8bba\u7814\u7a76\uff1a<\/p>\n [7] Sci. Rep.: doi:10.1038\/srep40769<\/p>\n [8] Phys. Chem. Chem. Phys.: doi:10.1039\/C5CP05722A<\/p>\n [9] J. Mater. Chem. A: doi:10.1039\/C6TA07443J<\/p>\n \u56fa\u6001\u7535\u89e3\u8d28\u76f8\u5173\u5b9e\u9a8c\u7814\u7a76\uff1a\u00a0<\/p>\n [10] J. Power Sources: doi:j.jpowsour.2017.08.020<\/p>\n \u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n \u91d1\u5c5e\u787c\u6c22\u5316\u7269\u662f\u7406\u60f3\u7684\u56fa\u6001\u7535\u89e3\u8d28\u4e4b\u4e00\u3002\u5f97\u76ca\u4e8e\u754c\u9762\u7a33\u5b9a\u5316\u673a\u5236\uff0c\u4ed6\u4eec\u5177\u6709\u8f83\u597d\u7684\u6297\u7535\u5316\u5b66\u6c27\u5316\u6027\u3002\u7136\u800c\uff0c\u91d1\u5c5e\u7535\u6781\u7684\u679d\u6676\u751f\u957f\u9700\u8981\u957f\u65f6\u95f4\u5faa\u73af\u7684\u5b9e\u9a8c\u7814\u7a76\u3002<\/p>\n \u3010\u53c2\u8003\u6587\u732e\u3011<\/strong><\/p>\n [1] Janek, J\u00fcrgen, and Wolfgang G. 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