![\"\"](\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/jisuan.png\")
<\/p>\n<\/p>\n
\u7531\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\uff08DFT\uff09\u8ba1\u7b97\u65b9\u6cd5\u7684\u7279\u6b8a\u6027\uff0c\u6211\u4eec\u4e13\u957f\u4e8eDFT\u6a21\u62df\u7684\u79d1\u7814\u4eba\u5458\uff0c\u5728\u6574\u4e2a\u7fa4\u4f53\u4e0a\uff0c\u603b\u662f\u65f6\u4e0d\u65f6\u5730\u6446\u6e21\u4e8e\u201c\u504f\u7406\u8bba\u8bbe\u8ba1\u578b\u201d\u548c\u201c\u89e3\u51b3\u5b9e\u9645\u95ee\u9898\u578b\u201d\u7684\u7814\u7a76\u4e4b\u95f4\u3002<\/p>\n
\u201c\u504f\u7406\u8bba\u8bbe\u8ba1\u578b\u201d\uff1a\u597d\u7684\u7406\u8bba\u6545\u4e8b\uff0c\u5176\u6311\u6218\u5728\u4e8e\u5982\u4f55\u628a\u6df1\u9083\u7684\u57fa\u7840\u673a\u7406\u5c55\u73b0\u6e05\u695a\u3002\u4e0d\u8fc7\u6709\u65f6\u5019\u7acb\u8db3\u70b9\u548c\u5185\u5bb9\u53ef\u80fd\u548c\u5b9e\u9645\u95ee\u9898\u6709\u8131\u8282\uff0c\u6240\u4ee5\u4e5f\u5f88\u96be\u8bf4\u670d\u5b9e\u9a8c\u4eba\u5458\u53bb\u5173\u5fc3\/\u76f8\u4fe1\u3002\u53e6\u5916\uff0c\u4e2a\u522bDFT\u8ba1\u7b97\u4eba\u5458\u4f1a\u8ff7\u5931\u5728\u201c\u6a21\u62df\u6e38\u620f\u201d\u7684\u865a\u5047\u7e41\u8363\u91cc\uff0c\u5f88\u591a\u65b0\u5165\u884c\/\u672a\u5165\u884c\u7684\u5b66\u751f\u5bf9DFT\u884c\u4e1a\u5f88\u8ff7\u832b\uff0c\u90e8\u5206\u539f\u56e0\u5c31\u662f\u770b\u5230\u4e00\u4e9b\u4e0d\u597d\u7684\u524d\u4eba\u8868\u7387\u3002\u4e0d\u8fc7\u672a\u6765\u7684\u8d8b\u52bf\u80af\u5b9a\u8981\u6c42\u6211\u4eec\u8981\u4e48\u73a9\u6df1\u7684\u3001\u8981\u4e48\u6765\u5f97\u5b9e\u9645\uff0c\u624d\u80fd\u7aef\u597d\u996d\u7897\u3002<\/p>\n
\u201c\u89e3\u51b3\u5b9e\u9645\u95ee\u9898\u578b\u201d\uff1a\u73b0\u5b9e\u95ee\u9898\u603b\u662f\u975e\u5e38\u590d\u6742\uff0c\u6709\u65f6\u5019\u5f88\u96be\u4ece\u5b9e\u9a8c\u95ee\u9898\u4e2d\u6293\u4f4f\u4e00\u4e2a\u53ef\u884c\u7684\u5207\u5165\u70b9\u53bb\u505aDFT\u6a21\u62df\u3002\u5728\u6211\u4eec\u6700\u75db\u82e6\u6216\u6700\u671f\u5f85\u7684\u65f6\u5019\uff0c\u6b8b\u9177\u7684\u73b0\u5b9e\u603b\u662f\u559c\u6b22\u628a\u6211\u4eec\u201c\u62cd\u6b7b\u201d\u5728\u952e\u76d8\u4e0a\u3002\u4e0d\u8fc7\u4f46\u51e1\u6709\u4e9b\u771f\u5b9e\u8fdb\u5c55\uff0c\u5176\u7814\u7a76\u4ef7\u503c\u662f\u76f4\u63a5\u53ef\u4ee5\u611f\u53d7\u5230\u7684\uff0c\u6240\u8bad\u7ec3\u7684\u201c\u7406\u8bba\uff0d\u5b9e\u9a8c\u201d\u7ed3\u5408\u80fd\u529b\u4e5f\u4f1a\u662f\u73cd\u8d35\u7684\u8d22\u5bcc\u3002\u4e0d\u8fc7\uff0c\u5f53\u6211\u4eec\u201c\u7ed3\u679c\u5bfc\u5411\u201d\u7684\u5fc3\u6001\u592a\u91cd\u7684\u65f6\u5019\uff0c\u9047\u5230\u548c\u5b9e\u9a8c\u6709\u51fa\u5165\u7684\u60c5\u51b5\u65f6\uff0c\u53ef\u80fd\u4f1a\u503e\u5411\u5bf9\u7406\u8bba\u53c2\u6570\u8fdb\u884c\u8fc7\u5ea6\u7684\u8c03\u6574\uff0c\u4ee5\u6210\u5168\u201c\u7406\u8bba\uff0d\u5b9e\u9a8c\u201d\u8868\u9762\u4e0a\u7684\u7b26\u5408\u3002\u7406\u8bba\u548c\u5b9e\u9a8c\u662f\u4e24\u4e2a\u72ec\u7acb\u7684\u4f53\u7cfb\uff0c\u5404\u81ea\u6709\u5f3a\u3001\u5f31\u9879\uff0c\u6709\u65f6\u5019\u5373\u4f7f\u6a21\u62df\u7ed3\u679c\u548c\u5b9e\u9a8c\u7684\u4e0d\u7b26\u5408\uff0c\u5f97\u5230\u7684\u53cd\u800c\u53ef\u80fd\u662f\u4e2a\u597d\u79d1\u5b66\u3002\u5bf9\u4e8e\u8ba4\u771f\u505a\u6a21\u62df\u7684\u4eba\u6765\u8bf4\uff0c\u6211\u4eec\u4e5f\u9700\u8981\u66f4\u591a\u81ea\u4fe1\u5fc3\u548c\u72ec\u7acb\u7684\u79d1\u5b66\u7cbe\u795e\u3002<\/p>\n
\u827a\u672f\u6e90\u4e8e\u751f\u6d3b\u800c\u9ad8\u4e8e\u751f\u6d3b\uff0c\u6700\u7ec8\u8fd8\u662f\u8981\u56de\u5230\u751f\u6d3b\u3002\u5982\u679c\u6211\u4eec\u7684DFT\u8ba1\u7b97\u662f\u201c\u827a\u672f\u201d\uff0c\u90a3\u4e48\u5b9e\u9645\u95ee\u9898\u4fbf\u662f\u201c\u751f\u6d3b\u201d\u3002<\/p>\n
\u4e0b\u9762\u4ee5\u6211\u4eec\u5728Ni\u7535\u5316\u5b66\u76f8\u56fe\u6a21\u62df\u4e0a\u7684\u5b66\u672f\u5386\u7a0b\u505a\u4e2a\u5c0f\u4f8b\u5b50\uff0c\u6765\u5c55\u73b0\u6211\u4eec\u662f\u5982\u4f55\u4e89\u53d6\u8ba9\u81ea\u5df1\u7684DFT\u5de5\u4f5c\u5b9e\u73b0\u201c\u6e90\u4e8e\u3001\u9ad8\u4e8e\u3001\u56de\u5f52\u5b9e\u9a8c\u201d\u7684\u76ee\u7684\u3002\u4ee5\u4f9b\u5927\u5bb6\u53c2\u8003\uff0c\u4e5f\u5e0c\u671b\u80fd\u5bf9\u521a\u5165\u884c\u7684\u5b66\u751f\u6709\u6240\u4f5c\u7528\u3002<\/p>\n
(A) Ni\u7684\u91cd\u8981\u6027<\/p>\n
Ni\u5728\u975e\u5e38\u591a\u7684\u6750\u6599\uff08\u6bd4\u5982\u5408\u91d1\u3001\u50ac\u5316\u6750\u6599\u3001\u80fd\u6e90\u6750\u6599\uff09\u4e0a\u90fd\u6709\u91cd\u8981\u5e94\u7528\uff0c\u5e94\u7528\u9886\u57df\u4ece\u65e5\u5e38\u751f\u6d3b\u3001\u533b\u7597\u5230\u5de5\u4e1a\u3001\u519b\u4e8b\u3002\u4e2a\u522b\u4f8b\u5b50\u53ef\u4ee5\u770b\u6211\u524d\u4e00\u7bc7\u535a\u6587\uff0c\u8fd9\u91cc\u53ef\u4ee5\u518d\u4e3e\u4e2a\u5e38\u89c1\u7684\u5177\u4f53\u4f8b\u5b50\uff0c\u4e0d\u9508\u94a2\uff08Stainless Steel, SS\uff09\u3002<\/p>\n
\u5e38\u7528\u7684\u4e00\u7c7b\u4e0d\u9508\u94a2(\u4e3b\u8981Fe-Cr-Ni)\u6709\uff1a18\/8, 18\/10, 18\/0 SS<\/p>\n
18\u4e3aCr\u7684\u542b\u91cf\uff0c0-10\u4e3aNi\u7684\u542b\u91cf\u3002\u5728\u8fd9\u4e2a\u7ec4\u5206\u7684\u5927\u81f4\u8303\u56f4\u5185\uff0c\u968f\u7740Ni\u7684\u589e\u52a0\uff0c\u4e0d\u9508\u94a2\u7684\u6297\u8150\u8680\u6027\u80fd\u4f1a\u589e\u52a0\uff08\u539f\u56e0\u5728\u6c27\u5316\u5c42\u7684\u4fdd\u62a4\u4e0a\uff09\uff0c\u4f46\u4ef7\u683c\u4e5f\u589e\u52a0\u3002\u4e00\u822c\u98df\u54c1\u7528\u9ad8\u6807\u51c6\u4e3aSS 304 (18\/8 & 18\/0 +2%Mn\uff0c\u5bb6\u7528\u9505\u3001\u52fa\u5b50\u5e38\u7528\uff0c\u56fe1)\u3002\u4e25\u82db\u7684\u8150\u8680\u3001\u6c27\u5316\u73af\u5883\u4e0b\uff0c\u53ef\u4ee5\u7528SS 316 (18\/10 +2%Mn\uff0c\u975e\u78c1!\uff0c\u5de5\u4e1a\u3001\u519b\u4e8b\u5e38\u7528)\u3002SS 4xx\u7cfb\u5217\u5e94\u7528\u4e5f\u8f83\u591a\uff0c\u4e0d\u8fc7\u6210\u5206\u53d8\u5316\u8f83\u5927\uff0c\u4e2a\u522b\u6027\u80fd\u4e0d\u4e00\u5b9a\u5f88\u597d\uff0c\u6240\u4ee5\u5728\u6b64\u5c31\u4e0d\u505a\u8be6\u7ec6\u4ecb\u7ecd\u3002<\/p>\n
![\"\"](\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/1-93.jpg\")
<\/p>\n
\u56fe1. \u4e24\u79cd\u4e0d\u9508\u94a2\u52fa\u5b50\u30021\u5728\u8272\u6cfd\u3001\u624b\u611f\u4e0a\uff0c8\/10\u660e\u663e\u6bd418\/0\u597d\u8bb8\u591a\uff0c\u4ef7\u683c\u4e5f\u8d35\u8bb8\u591a\uff0c\u5546\u5bb6\u572818\/10\u7684\u5916\u5f62\u4e0a\u4e0b\u7684\u529f\u592b\u4e5f\u591a\u8bb8\u591a\u3002<\/p>\n
(B) \u5b9e\u9a8c\u548c\u7406\u8bba\u6570\u636e\u7684\u5c34\u5c2c<\/p>\n
\u5bf9\u4e8eNi\u5728\u5404\u79cd\u6e7f\u6da6\u3001\u6db2\u4f53\u73af\u5883\u4e0b\u7684\u6297\u8150\u8680\u3001\u6297\u6c27\u5316\u6027\u80fd\uff0c\u6211\u4eec\u53ef\u4ee5\u7528\u5176\u7535\u5316\u5b66\u76f8\u56fe\uff08\u6216\u53ebPourbaix diagram\uff09\u6765\u77e5\u9053\u8d8b\u52bf\u3002\u6a21\u62dfPourbaix diagram\uff0c\u6700\u65e9\u7684\u505a\u6cd5\u662f\u628a\u9ad8\u6e29\u5b9e\u9a8c\u4e0b\u5f97\u5230\u7684\u70ed\u529b\u5b66\u80fd\u91cf\u4ee3\u5165\u7535\u5316\u5b66\u65b9\u7a0b\uff0c\u7136\u540e\u5f97\u5230\u4e0d\u540c\u6eb6\u6db2pH\u548c\u7535\u6781\u7535\u538b\u6761\u4ef6\u4e0b\u7a33\u5b9a\u7684\u7269\u8d28\u76f8\uff08\u6bd4\u5982\uff0c\u91d1\u5c5e\u3001\u6db2\u6001\u79bb\u5b50\u3001\u6c27\u5316\u7269\u3001\u6c22\u6c27\u5316\u7269…\uff09\u3002\u65e9\u57281960\u5e74\u4ee3\uff0cMarcel Pourbaix\u5c31\u5df2\u7ecf\u628aNi Pourbaix diagram\u753b\u597d\u4e86\uff08\u56fe2\uff09\uff0c\u7136\u540e\u5728\u8fd9\u540e\u7eed\u768450\u591a\u5e74\u6765\uff0c\u6ca1\u6709\u7279\u522b\u5927\u7684\u53d8\u5316\u3002\u7136\u800c\uff0c\u7531\u4e8e\u5b9e\u9a8c\u4e2d\u5f80\u5f80\u4e0d\u80fd\u5f88\u7cbe\u786e\u5730\u786e\u5b9a\u67d0\u4e9b\u5316\u5408\u7269\u7684\u5f62\u6210\u81ea\u7531\u80fd\uff0c\u6240\u4ee5\u5bfc\u81f4Ni Pourbaix diagram\u975e\u5e38\u4e0d\u51c6\u786e\uff0c\u548c\u4f17\u591a\u7535\u5316\u5b66\u5b9e\u9a8c\u4e2d\u76f4\u63a5\u89c2\u6d4b\u5230\u7684\u73b0\u8c61\u666e\u904d\u4e0d\u7b26\u5408\u3002\u6240\u4ee5\uff0cNi Pourbaix diagram\u540e\u6765\u88ab\u8d8a\u6765\u8d8a\u5c11\u7684\u4eba\u6240\u4f7f\u7528\u3002<\/p>\n
![\"\"](\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/2-76.jpg\")
<\/p>\n
\u56fe2. Marcel Pourbaix\u6240\u753b\u7684Ni Pourbaix diagram\u3002<\/p>\n
\u6211\u4eec\u5229\u7528DFT\u8ba1\u7b97\u6240\u5f97\u5230\u7684\u70ed\u529b\u5b66\u80fd\u91cf\u548c\u5b9e\u9a8c\u6570\u503c\u6709\u5f88\u5927\u5dee\u522b\uff08\u56fe3a\uff09\u3002\u5f88\u591a\u65f6\u5019\uff0c\u5f53\u9047\u5230DFT\u70ed\u529b\u5b66\u80fd\u91cf\u548c\u5b9e\u9a8c\u6570\u503c\u4e0d\u7b26\u5408\u7684\u65f6\u5019\uff0cDFT\u8ba1\u7b97\u4eba\u5458\u7ecf\u5e38\u4f1a\u53bb\u505a\u4e00\u4e9b\u4eba\u4e3a\u7684\u53c2\u6570\u8c03\u6574\u3002\u4f46\u6211\u4eec\u81ea\u5df1\u611f\u89c9\u5728\u6ca1\u6709\u7ec6\u8282\u8c03\u7814\u5b9e\u9a8c\u5177\u4f53\u60c5\u51b5\u4e0b\uff0c\u5306\u5306\u4e0b\u7ed3\u8bba\u4f1a\u6bd4\u8f83\u4e0d\u9760\u8c31\uff1b\u800c\u4e14\u5728\u4e0d\u6e05\u695a\u7269\u7406\u7684\u524d\u63d0\u4e0b\uff0c\u6211\u4eec\u662f\u4e0d\u613f\u610f\u5728\u539f\u59cb\u7684DFT\u65b9\u6cd5\u4e0a\u505a\u4eba\u4e3a\u53c2\u6570\u8c03\u6574\u7684\u3002<\/p>\n
(C) \u505a\u65e0\u4e3b\u89c2\u504f\u89c1\u7684\u6a21\u62df<\/p>\n
\u6a21\u62df\u4e86\u7535\u5316\u5b66\u76f8\u56fe\u540e\uff0c\u6211\u4eec\u53cd\u800c\u53d1\u73b0\u7528\u81ea\u5df1\u7684DFT\u70ed\u529b\u5b66\u80fd\u91cf\u6240\u5f97\u5230\u7684\u76f8\u56fe\u548c\u51e0\u5341\u5e74\u6765\u7684\u7535\u5316\u5b66\u73b0\u8c61\u666e\u904d\u7b26\u5408\u5f88\u597d\uff08\u56fe3b\uff0c\u53c2\u8003[1]\uff09\uff0c\u6bd4\u5982NiO\u548cNi(OH)2\u7684\u7a33\u5b9a\u533a\u95f4\uff08pH>5\uff09\uff0cNi(OH)2\u548cNiOOH\u7684\u76f8\u53d8\u7535\u538b\uff080.5~1.0V at pH=14\uff09\u3002\u7136\u800c\uff0c\u7528\u5b9e\u9a8c\u7684\u70ed\u529b\u5b66\u80fd\u91cf\u5374\u5f97\u4e0d\u5230\u7cbe\u786e\u7684\u76f8\u56fe\uff08\u56fe3c\uff0c\u53c2\u8003[1]\uff09\u3002<\/p>\n
![\"\"](\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/3-35.png\")
<\/p>\n
\u56fe3. DFT\u8ba1\u7b97\u548c\u5b9e\u9a8c\u4f30\u8ba1\u6240\u5f97\u5230\u7684Ni\u5316\u5408\u7269\u7684\u70ed\u529b\u5b66\u80fd\u91cf\uff0c\u4ee5\u53ca\u76f8\u5bf9\u5e94\u7684Ni Pourbaix diagram\u3002<\/p>\n
\u6211\u4eec\u4e5f\u987a\u4fbf\u63d0\u51fa\uff08\u53c2\u8003[1,2]\uff09\uff0c\u8981\u8bc4\u4ef7DFT\u70ed\u529b\u5b66\u80fd\u91cf\u7684\u7cbe\u786e\u5ea6\uff0c\u4e0d\u80fd\u7528\u5b9e\u9a8c\u4f30\u8ba1\u7684\u80fd\u91cf\uff0c\u800c\u662f\u8981\u76f4\u63a5\u6a21\u62df\u76f8\u5e94\u7684\u76f8\u56fe\uff0c\u7136\u540e\u76f4\u63a5\u548c\u5b9e\u9a8c\u89c2\u6d4b\u73b0\u8c61\u505a\u5bf9\u6bd4\u3002\u8fd9\u6837\u7684\u8bc4\u4ef7\u65b9\u5f0f\uff0c\u65e0\u8bba\u5bf9DFT\u6750\u6599\u6a21\u62df\u5de5\u4f5c\uff0c\u8fd8\u662fDFT\u65b0\u7684\u6cdb\u51fd\u5f00\u53d1\uff0c\u90fd\u662f\u975e\u5e38\u6709\u610f\u4e49\u7684\u3002<\/p>\n
(D) \u63cf\u8ff0\u597d\u76f8\u5173\u7684\u57fa\u7840\u7269\u7406[2]<\/p>\n
\u77e5\u9053\u4e86\u51c6\u786e\u7684\u7b54\u6848\uff0c\u6211\u4eec\u5fc3\u91cc\u5c31\u95ee\uff1a\u5728\u6211\u4eec\u7684\u6a21\u62df\u91cc\uff0cDFT\u7684\u7cbe\u786e\u4e3b\u8981\u6765\u81ea\u54ea\u91cc\uff1f<\/p>\n
\u7531\u4e8e\u4e0d\u540cDFT\u65b9\u6cd5(LDA, GGA, metaGGA, hybrid)\u5bf9\u7535\u5b50\u7684\u4ea4\u6362\u5173\u8054\u76f8\u4e92\u4f5c\u7528\u7684\u8fd1\u4f3c\u5904\u7406\u662f\u4e0d\u4e00\u6837\u7684\uff0c\u6240\u4ee5\uff0c\u5bf9\u6bd4\u4e0d\u540c\u65b9\u6cd5\u7684\u5f02\u540c\uff0c\u6211\u4eec\u80fd\u628a\u7535\u5b50\u7ed3\u6784\u5c42\u9762\u7684\u7269\u7406\u7ed9\u641e\u6e05\u695a\u3002\u5728\u70ed\u529b\u5b66\u80fd\u91cf\u3001\u80fd\u5e26\u3001\u78c1\u6027\u3001\u7535\u8377\u5bc6\u5ea6\u3001Ni Pourbaix diagram\u4e0a\uff0c\u6211\u4eec\u7cfb\u7edf\u5bf9\u6bd4\u4e86\u4e0d\u540cDFT\u65b9\u6cd5\uff0c\u5e76\u4e14\u6e05\u6670\u3001\u5b9a\u91cf\u5730\u7406\u89e3\u4e86\u7535\u5b50\u975e\u5c40\u57df\u7684\u4ea4\u6362\u52bf\u5bf9DFT\u7cbe\u5ea6\u7684\u5173\u952e\u4f5c\u7528\u3002<\/p>\n
![\"\"](\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/4-30.png\")
<\/p>\n
\u56fe4. DFT\u8ba1\u7b97\u5f97\u5230\u7684\u5f62\u6210\u81ea\u7531\u80fd\u3001\u5e26\u9699\u548c\u78c1\u6027\u3001Ni Pourbaix diagrams\u3002<\/p>\n
(E) \u4e3a\u5b9e\u9a8c\u63d0\u51fa\u66f4\u591a\u89c2\u70b9[2]<\/p>\n
\u5728\u5bf9\u6bd4DFT\u548c\u5b9e\u9a8c\u5e26\u9699\uff08\u56fe4\uff09\u65f6\uff0c\u6211\u4eec\u4e5f\u660e\u786e\u63d0\u51fa\u5728\u5b9e\u9645\u7684Ni(OH)2 & NiOOH\u6837\u54c1\u4e0a\uff0c\u5176\u5b9eH\u7684\u542b\u91cf\u662f\u4e0d\u80fd\u7cbe\u51c6\u63a7\u5236\u7684\uff0c\u4e5f\u5c31\u662f\u8bf4\u666e\u904d\u5b58\u5728\u7f3a\u9677\uff0c\u8fd9\u5e26\u6765\u4e86\u6837\u54c1\u7684\u5bfc\u7535\u6027\u3002\u8fd9\u4e2a\u7406\u89e3\u548c\u5b9e\u9a8c\u4e0a\u5e7f\u6cdb\u7684\u731c\u6d4b\uff08\u65e9\u671f\u5b9e\u9a8c\u6587\u732e\u4f1a\u66f4\u591a\u63d0\u53ca\uff09\u662f\u4e00\u81f4\u7684\u3002<\/p>\n
\u5728\u5f97\u5230\u7cbe\u786e\u76f8\u56fe\u7684\u57fa\u7840\u4e0a\uff0c\u6211\u4eec\u8fdb\u4e00\u6b65\u6a21\u62df\u4e86Ni Pourbaix diagram\u7684\u76f8\u7a7a\u95f4\u4e2d\uff0c\u5e26\u9699\u548c\u78c1\u6027\u7684\u5206\u5e03\uff08\u56fe5\uff09\uff0c\u8fd9\u4e0d\u4ec5\u63d0\u4f9b\u5b9e\u9a8c\u66f4\u591a\u68c0\u6d4b\u6750\u6599\u7535\u5316\u5b66\u7a33\u5b9a\u6027\u7684\u65b9\u6848\uff0c\u800c\u4e14\u8fd8\u6307\u51fa\uff0c\u4eba\u4eec\u53ef\u4ee5\u901a\u8fc7\u8c03\u8282\u7535\u5316\u5b66\u6761\u4ef6\u6765\u5f97\u5230\u5177\u6709\u7279\u5b9a\u7269\u7406\u6027\u8d28\u7684\u5316\u5408\u7269\u3002<\/p>\n
![\"\"](\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2017\/11\/5-24.png\")
<\/p>\n
\u56fe5. \u6750\u6599\u5e26\u9699\u548c\u78c1\u6027\u5728\u7535\u5316\u5b66\u76f8\u7a7a\u95f4\u4e2d\u7684\u5206\u5e03\u3002<\/p>\n
\u53c2\u8003\u6587\u732e\uff1a<\/p>\n
[1]L.F. Huang, M.J. Hutchison, R.J. Santucci Jr., J.R. Scully, & J.M. Rondinelli,\u201cImproved electrochemical phase diagrams from theory and experiment: The Ni-water system and its complex compounds\u201d, J. Phys. Chem. C 121, 9782-9789 (2017). \u672c\u6587\u7ecf\u6388\u6743\u8f6c\u8f7d\u81ea\u79d1\u5b66\u7f51\u9ec4\u826f\u950b\u8001\u5e08\u535a\u5ba2\uff1a\u7b2c\u4e00\u6027\u539f\u7406\u6a21\u62df: \u827a\u672f\u8981\u6e90\u4e8e\u3001\u9ad8\u4e8e\u3001\u56de\u5f52\u751f\u6d3b<\/a><\/p>\n \u6750\u6599\u4eba\u7f16\u8f91\u6574\u7406\uff0c\u5934\u56fe\u4e3a\u7f16\u8f91\u6240\u5236\u3002<\/p>\n \u6750\u6599\u4eba\u91cd\u78c5\u63a8\u51fa\u6750\u6599\u8ba1\u7b97\u89e3\u51b3\u65b9\u6848\uff0c\u7ec4\u5efa\u4e86\u4e00\u652f\u6765\u81ea\u5168\u56fd\u77e5\u540d\u9ad8\u6821\u8001\u5e08\u53ca\u4f01\u4e1a\u5de5\u7a0b\u5e08\u7684\u79d1\u6280\u987e\u95ee\u56e2\u961f\uff0c\u4e13\u6ce8\u4e8e\u4e3a\u5927\u5bb6\u89e3\u51b3\u5404\u7c7b\u8ba1\u7b97\u6a21\u62df\u9700\u6c42\u3002\u5982\u679c\u60a8\u6709\u9700\u6c42\uff0c\u6b22\u8fce\u626b\u4ee5\u4e0b\u4e8c\u7ef4\u7801\u63d0\u4ea4\u60a8\u7684\u9700\u6c42\u3002\u6216\u70b9\u51fb\u94fe\u63a5\u63d0\u4ea4<\/a>\uff0c\u6216\u76f4\u63a5\u8054\u7cfb\u5fae\u4fe1\u5ba2\u670d\uff08\u5fae\u4fe1\u53f7\uff1aiceshigu\uff09<\/p>\n \u7531\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\uff08DFT\uff09\u8ba1\u7b97\u65b9\u6cd5\u7684\u7279\u6b8a\u6027\uff0c\u6211\u4eec\u4e13\u957f\u4e8eDFT\u6a21\u62df\u7684\u79d1\u7814\u4eba\u5458\uff0c\u5728\u6574\u4e2a\u7fa4\u4f53\u4e0a\uff0c\u603b\u662f\u65f6\u4e0d\u65f6\u5730\u6446\u6e21\u4e8e\u201c\u504f\u7406\u8bba\u8bbe\u8ba1\u578b\u201d\u548c\u201c\u89e3\u51b3\u5b9e\u9645\u95ee\u9898\u578b\u201d\u7684\u7814\u7a76\u4e4b\u95f4\u3002 \u201c\u504f\u7406…<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[4],"tags":[97,2481],"class_list":["post-113922","post","type-post","status-publish","format-standard","hentry","category-ganhuo","tag-computation","tag-fp"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/113922"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=113922"}],"version-history":[{"count":9,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/113922\/revisions"}],"predecessor-version":[{"id":113948,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/113922\/revisions\/113948"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=113922"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=113922"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=113922"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}
\n <\/a>
\n [2]L.F. Huang & J.M. Rondinelli, \u201cElectrochemical phase diagrams of Ni from ab initio simulations: role of exchange interactions on accuracy\u201d, J. Phys.: Condens. Matter 29, 475501 (2017)<\/a>.<\/p>\n![\"\"](\"http:\/\/dn.cailiaoniu.com\/2017\/10\/20171012204742.png\")
<\/p>\n","protected":false},"excerpt":{"rendered":"