{"id":269793,"date":"2025-12-08T07:36:00","date_gmt":"2025-12-07T23:36:00","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=269793"},"modified":"2025-12-07T20:00:56","modified_gmt":"2025-12-07T12:00:56","slug":"%e5%8d%97%e4%ba%ac%e9%82%ae%e7%94%b5%e5%a4%a7%e5%ad%a6%e5%8f%b2%e4%b8%bd-%e9%a9%ac%e5%bb%b6%e6%96%87-%e8%b5%b5%e8%bf%9b%ef%bc%8c%e6%9c%80%e6%96%b0adv-funct-mater-aidft%e8%a7%a3%e5%af%86%e5%8f%8c","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=269793","title":{"rendered":"\u5357\u4eac\u90ae\u7535\u5927\u5b66\u53f2\u4e3d\/\u9a6c\u5ef6\u6587\/\u8d75\u8fdb\uff0c\u6700\u65b0Adv. Funct. Mater. AI+DFT\u89e3\u5bc6\u53cc\u539f\u5b50\u50ac\u5316\u5242C-N\u8026\u5408\u65b0\u673a\u5236"},"content":{"rendered":"\n<p>\u5c3f\u7d20\u4f5c\u4e3a\u91cd\u8981\u7684\u6c2e\u80a5\uff0c\u5176\u4f20\u7edf\u5de5\u4e1a\u5408\u6210\u4f9d\u8d56\u4e8e\u9ad8\u80fd\u8017\u3001\u9ad8\u6392\u653e\u7684\u54c8\u4f2f-\u6cd5\u3002\u8fd1\u5e74\u6765\uff0c\u7535\u5316\u5b66\u5c3f\u7d20\u5408\u6210&nbsp;\u56e0\u5176\u5728\u6e29\u548c\u6761\u4ef6\u4e0b\u5c06CO\u2082\/N\u2082\u76f4\u63a5\u8f6c\u5316\u4e3a\u5c3f\u7d20\u7684\u6f5c\u529b\uff0c\u6210\u4e3a\u7eff\u8272\u5316\u5b66\u9886\u57df\u7684\u70ed\u70b9\u3002\u7136\u800c\uff0c\u8fd9\u4e00\u8fc7\u7a0b\u9762\u4e34C\u2013N\u8026\u5408\u52a8\u529b\u5b66\u7f13\u6162\u548c\u4ea7\u7269\u9009\u62e9\u6027\u4f4e\u4e24\u5927\u6838\u5fc3\u6311\u6218\u3002<\/p>\n\n\n\n<p>\u8fd1\u65e5\uff0c\u5357\u4eac\u90ae\u7535\u5927\u5b66\u53f2\u4e3d\u3001\u9a6c\u5ef6\u6587\u3001\u8d75\u8fdb\u56e2\u961f\u5728\u300aAdvanced Functional Materials\u300b\u4e0a\u53d1\u8868\u91cd\u8981\u7814\u7a76\uff0c\u901a\u8fc7\u9ad8\u901a\u91cf\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u4e0e\u673a\u5668\u5b66\u4e60\u76f8\u7ed3\u5408\uff0c\u7cfb\u7edf\u63ed\u793a\u4e86\u53cc\u539f\u5b50\u50ac\u5316\u5242\uff08DACs\uff09\u5728\u5c3f\u7d20\u7535\u5408\u6210\u4e2d\u7684\u673a\u7406\u4e0e\u6d3b\u6027\u89c4\u5f8b\uff0c\u4e3a\u4e0b\u4e00\u4ee3\u9ad8\u6548\u50ac\u5316\u5242\u7684\u7406\u6027\u8bbe\u8ba1\u63d0\u4f9b\u4e86\u6e05\u6670\u7684\u7406\u8bba\u84dd\u56fe\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"239\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/12\/2382c315a6ba396-6.png\" alt=\"\" class=\"wp-image-269794\"\/><\/figure>\n\n\n\n<p>\u7b2c\u4e00\u4f5c\u8005\uff1a\u53f2\u4e3d<\/p>\n\n\n\n<p>\u901a\u8baf\u4f5c\u8005\uff1a\u53f2\u4e3d\uff0c\u9a6c\u5ef6\u6587\uff0c\u8d75\u8fdb<\/p>\n\n\n\n<p>\u901a\u8baf\u5355\u4f4d\uff1a\u5357\u4eac\u90ae\u7535\u5927\u5b66<\/p>\n\n\n\n<p>\u8bba\u6587\u4fe1\u606f\uff1aAdvanced Functional Materials&nbsp;2025, e27437<\/p>\n\n\n\n<p><strong>\u7814\u7a76\u4eae\u70b9<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u8be5\u7814\u7a76\u56e2\u961f\u5728\u6c2e\u63ba\u6742\u7f3a\u9677\u77f3\u58a8\u70ef\u4e0a\u6784\u5efa\u4e86\u4e00\u4e2a\u8986\u76d6243\u79cd\u53cc\u539f\u5b50\u50ac\u5316\u5242\uff08DACs\uff09\u7684\u5e9e\u5927\u6570\u636e\u5e93\uff0c\u7cfb\u7edf\u8003\u5bdf\u4e86\u4ece\u4e8c\u7a7a\u4f4d\u5230\u516d\u7a7a\u4f4d\u7684\u591a\u79cd\u6c2e\u914d\u4f4d\u7ed3\u6784\uff0c\u5e76\u901a\u8fc7\u7a33\u5b9a\u6027\u7b5b\u9009\u3001N\u2082\u6355\u83b7\u80fd\u529b\u3001C\u2013N\u8026\u5408\u4e0e\u9009\u62e9\u6027\u7b49\u56db\u9636\u6bb5\u9ad8\u901a\u91cf\u7b5b\u67e5\uff0c\u6700\u7ec8\u786e\u5b9aQV2\u548cQV3\u578b\u56db\u7a7a\u4f4d\u7ed3\u6784\u8868\u73b0\u51fa\u4f18\u5f02\u7684\u70ed\u529b\u5b66\u548c\u7535\u5316\u5b66\u7a33\u5b9a\u6027\uff0c\u5176\u4e2dTi@QV2\u4e0eTi\u3001V\u3001Zr\u3001Mo@QV3\u6210\u4e3a\u6700\u5177\u6f5c\u529b\u7684\u5019\u9009\u3002\u8fdb\u4e00\u6b65\u7684\u673a\u7406\u7814\u7a76\u63ed\u793a\uff1a\u7531\u4e8eQV3\u7ed3\u6784\u5177\u6709\u66f4\u5927\u7684\u53cc\u91d1\u5c5e\u95f4\u8ddd\uff0c\u53ef\u4fc3\u4f7f*NHNH\u4e2d\u95f4\u4f53\u53d1\u751fN\u2013N\u952e\u65ad\u88c2\uff0c\u751f\u6210\u9ad8\u6d3b\u6027NH\u7269\u79cd\uff0c\u4ece\u800c\u663e\u8457\u964d\u4f4e\u4e0eCO\u53d1\u751fC\u2013N\u8026\u5408\u7684\u80fd\u5792\uff1b\u76f8\u8f83\u4e4b\u4e0b\uff0cQV2\u503e\u5411\u4e8e\u76f4\u63a5\u8026\u5408\u8def\u5f84\uff0c\u6d3b\u5316\u96be\u5ea6\u66f4\u9ad8\u3002\u57fa\u4e8e\u968f\u673a\u68ee\u6797\uff08RF\uff09\u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u5206\u6790\u8fdb\u4e00\u6b65\u8bc6\u522b\u51fa\u91d1\u5c5e\u2013\u6c2e\u914d\u4f4d\u8ddd\u79bb\uff08D_{TM\u2013N2}\uff09\u548cd\u7535\u5b50\u6570\uff08\u03b8_d\uff09\u662f\u51b3\u5b9a\u53cd\u5e94\u901f\u7387\u63a7\u5236\u6b65\u9aa4\uff08PDS\uff09\u7684\u4e24\u5927\u5173\u952e\u63cf\u8ff0\u7b26\uff0c\u4e14\u6a21\u578b\u9884\u6d4b\u4e0eDFT\u7ed3\u679c\u9ad8\u5ea6\u4e00\u81f4\uff0c\u4e3a\u9ad8\u6548\u5c3f\u7d20\u7535\u5408\u6210\u50ac\u5316\u5242\u7684\u5b9a\u5411\u8bbe\u8ba1\u63d0\u4f9b\u4e86\u53ef\u89e3\u91ca\u4e14\u53ef\u63a8\u5e7f\u7684\u7269\u7406\u53c2\u6570\u652f\u6491\u3002<\/p>\n\n\n\n<p><strong>\u7814\u7a76\u610f\u4e49\u4e0e\u5c55\u671b<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u8fd9\u9879\u5de5\u4f5c\u4e0d\u4ec5\u63d0\u4f9b\u4e86\u4e00\u7cfb\u5217\u5b9e\u9a8c\u53ef\u5907\u9009\u7684DACs\u5019\u9009\u4f53\u7cfb\uff0c\u66f4\u901a\u8fc7\u673a\u7406\u2014\u7ed3\u6784\u2014\u6027\u80fd\u7684\u591a\u5c3a\u5ea6\u5173\u8054\uff0c\u5efa\u7acb\u4e86\u4ece\u539f\u5b50\u7ed3\u6784\u5230\u50ac\u5316\u6027\u80fd\u7684\u7406\u6027\u8bbe\u8ba1\u6846\u67b6\u3002\u5176\u4e2d\uff0c\u673a\u5668\u5b66\u4e60\u4e0eDFT\u7684\u6df1\u5ea6\u878d\u5408\uff0c\u4e3a\u590d\u6742\u50ac\u5316\u7cfb\u7edf\u7684\u5feb\u901f\u7b5b\u9009\u4e0e\u673a\u7406\u89e3\u6790\u63d0\u4f9b\u4e86\u8303\u672c\u3002\u6b64\u5916\uff0c\u8be5\u7814\u7a76\u4e2d\u5bf9\u53cc\u539f\u5b50\u534f\u540c\u6548\u5e94\u548c\u5c40\u90e8\u914d\u4f4d\u73af\u5883\u7684\u6df1\u5165\u7406\u89e3\uff0c\u4e5f\u53ef\u62d3\u5c55\u81f3\u5176\u4ed6\u591a\u6b65\u8026\u5408\u53cd\u5e94\uff08\u5982C\u2013C\u8026\u5408\u3001CO\u2082\u52a0\u6c22\u7b49\uff09\u7684\u50ac\u5316\u5242\u8bbe\u8ba1\u4e2d\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"398\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/12\/ce6e2814f207c93-6.png\" alt=\"\" class=\"wp-image-269795\"\/><\/figure>\n\n\n\n<p>\u56fe 1. a) \u5728\u77f3\u58a8\u70ef\u8868\u9762\u6784\u5efa\u4e0d\u540c\u7c7b\u578b\u7684\u78b3\u7a7a\u4f4d\uff0c\u7528\u4e8e\u8bc4\u4f30\u540c\u6838\u4e8c\u539f\u5b50\u63ba\u6742\u4f53\u7cfb\u7684\u7a33\u5b9a\u63ba\u6742\u7ed3\u6784\u3002\u7a7a\u4f4d\u6570\u91cf\u4ece 2 \u81f3 6 \u4e2a\u4e0d\u7b49\uff0c\u4e14\u5176\u5468\u56f4\u7684\u78b3\u539f\u5b50\u88ab\u6c2e\u539f\u5b50\u53d6\u4ee3\u3002b) \u672c\u7814\u7a76\u63d0\u51fa\u7684\u7528\u4e8e\u7b5b\u9009\u5c3f\u7d20\u7535\u5408\u6210\u50ac\u5316\u5242\u7684\u56db\u6b65\u7b5b\u9009\u7b56\u7565\u3002c) \u540c\u6838\u4e8c\u539f\u5b50\u50ac\u5316\u5242\u7684\u5f62\u6210\u80fd\u4e0e\u7535\u5316\u5b66\u6eb6\u89e3\u7535\u4f4d\u7684\u70ed\u56fe\u53ca\u7b49\u9ad8\u7ebf\u56fe\u3002e) QV2\u2013Cd \u4f53\u7cfb\u5728\u4ece\u5934\u7b97\u5206\u5b50\u52a8\u529b\u5b66\uff08AIMD\uff09\u6a21\u62df\u8fc7\u7a0b\u4e2d\u7684\u80fd\u91cf\u4e0e\u6e29\u5ea6\u53d8\u5316\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"408\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/12\/7f88dbbcaa77a1d-6.png\" alt=\"\" class=\"wp-image-269796\"\/><\/figure>\n\n\n\n<p>\u56fe 2. a) \u7535\u50ac\u5316\u5c3f\u7d20\u5408\u6210\u4e2d\u6f5c\u5728\u4e8c\u539f\u5b50\u50ac\u5316\u5242\u7684\u7a33\u5b9a\u6784\u578b\u3002&nbsp;b) \u672c\u7814\u7a76\u7cfb\u7edf\u8003\u5bdf\u7684 27 \u79cd\u91d1\u5c5e\u5143\u7d20\u3002&nbsp;c) \u7535\u50ac\u5316\u5c3f\u7d20\u5408\u6210\u4e0e\u6c2e\u6c14\u8fd8\u539f\u53cd\u5e94\uff08NRR\uff09\u7684\u53cd\u5e94\u8def\u5f84\u793a\u610f\u56fe\u3002\u5176\u4e2d\uff0c\u84dd\u8272\u7403\u3001\u7070\u8272\u7403\u3001\u7ea2\u8272\u7403\u548c\u767d\u8272\u7403\u5206\u522b\u4ee3\u8868\u6c2e\u539f\u5b50\u3001\u78b3\u539f\u5b50\u3001\u6c27\u539f\u5b50\u548c\u6c22\u539f\u5b50\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"408\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/12\/4e9a0ba2491dfde-5.png\" alt=\"\" class=\"wp-image-269797\"\/><\/figure>\n\n\n\n<p>\u56fe 3.&nbsp;a) 54 \u79cd\u53cc\u91d1\u5c5e\u50ac\u5316\u5242\u7684 N\u2082&nbsp;\u5438\u9644\u6784\u578b\u53ca\u5176\u7ed3\u5408\u80fd\u3002&nbsp;b) \u8ba1\u7b97\u5f97\u5230\u7684 N\u2082&nbsp;\u5438\u9644\u80fd\u4ee5\u53ca C\u2014N \u5076\u8054\u53cd\u5e94\u7684\u81ea\u7531\u80fd\u53d8\u5316\u3002c) QV2 \u4e0e QV3 \u4f4d\u70b9\u4e0a *NHCONH + H\u207a&nbsp;+ e\u207b&nbsp;\u2192&nbsp;*NHCONH\u2082&nbsp;\u548c *NHCONH\u2082&nbsp;+ H\u207a&nbsp;+ e\u207b&nbsp;\u2192&nbsp;*NH\u2082CONH\u2082&nbsp;\u4e24\u4e2a\u53cd\u5e94\u6b65\u9aa4\u7684\u81ea\u7531\u80fd\u53d8\u5316\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"362\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/12\/b14210e1ee30421-4.png\" alt=\"\" class=\"wp-image-269798\"\/><\/figure>\n\n\n\n<p>\u56fe 4.&nbsp;a) N\u2082&nbsp;\u5438\u9644\u4e0e *H \u5438\u9644\u4e4b\u95f4\u7684\u81ea\u7531\u80fd\u5dee\u3002&nbsp;b) N\u2082&nbsp;\u5438\u9644\u4e0e H\u2082O \u5438\u9644\u4e4b\u95f4\u7684\u81ea\u7531\u80fd\u5dee\u3002c) N\u2082&nbsp;\u6c22\u5316\u53cd\u5e94\u4e0e C\u2014N \u5076\u8054\u53cd\u5e94\u7684\u81ea\u7531\u80fd\u6bd4\u8f83\u3002d) NCON \u4e2d\u95f4\u4f53\u5728 O \u7aef\u4e0e N \u7aef\u7684\u6c22\u5316\u4f4d\u70b9\u793a\u610f\u56fe\u3002e) NCON \u4e2d\u95f4\u4f53\u4e0d\u540c\u4f4d\u70b9\u7684 Bader \u7535\u8377\u5206\u6790\u3002&nbsp;f) \u7535\u50ac\u5316\u5c3f\u7d20\u5408\u6210\u4e0e\u6c2e\u6c14\u8fd8\u539f\u53cd\u5e94\u4e2d\u6700\u5927\u8d28\u5b50\u5316\u6b65\u9aa4\u7684\u5409\u5e03\u65af\u81ea\u7531\u80fd\u53d8\u5316\u5bf9\u6bd4\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"461\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/12\/de5bcf7d8eaea98.png\" alt=\"\" class=\"wp-image-269799\"\/><\/figure>\n\n\n\n<p>\u56fe 5.&nbsp;a) \u53cc\u91d1\u5c5e\u4f4d\u70b9\u4e0a N\u2082&nbsp;\u6d3b\u5316\u8fc7\u7a0b\u7684\u793a\u610f\u56fe\u3002b) N\u2082&nbsp;\u5728 QV2\u2013Ti \u4e0e QV3\u2013Ti \u4e0a\u5438\u9644\u65f6\u7684\u6676\u4f53\u8f68\u9053\u54c8\u5bc6\u987f\u5e03\u5c45\uff08COHP\uff09\u5206\u6790\uff0c\u5185\u5d4c\u56fe\u5c55\u793a N\u2082&nbsp;\u4e0e\u57fa\u5e95\u4e4b\u95f4\u7684\u7535\u8377\u5bc6\u5ea6\u5dee\u5206\u3002c) QV2\u2013Ti \u4e0e QV3\u2013Ti \u7684\u90e8\u5206\u6001\u5bc6\u5ea6\uff08PDOS\uff09\u5bf9\u6bd4\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"362\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/12\/aa3023e0288002c-2.png\" alt=\"\" class=\"wp-image-269800\"\/><\/figure>\n\n\n\n<p>\u56fe 6.&nbsp;a) \u7535\u50ac\u5316\u5c3f\u7d20\u5408\u6210\u4e0e\u6c2e\u6c14\u8fd8\u539f\u53cd\u5e94\uff08NRR\uff09\u4e2d\u901f\u7387\u51b3\u5b9a\u6b65\u9aa4\uff08PDS\uff09\u7684\u6bd4\u8f83\u3002b) \u53ef\u80fd\u7684 C\u2014N \u5076\u8054\u53cd\u5e94\u8def\u5f84\u793a\u610f\u56fe\u3002c) QV2\u2013Ti \u4e0e QV3\u2013Ti \u5728 N\u2014N \u952e\u65ad\u88c2\u4ee5\u53ca C\u2014N \u952e\u5f62\u6210\u8fc7\u7a0b\u4e2d\u7684\u52a8\u529b\u5b66\u80fd\u5792\u3002\u5185\u5d4c\u56fe\u5c55\u793a\u4e86\u6cbf N\u2014N \u952e\u88c2\u89e3\u4e0e C\u2014N \u952e\u751f\u6210\u8def\u5f84\u7684\u521d\u6001\uff08IS\uff09\u3001\u8fc7\u6e21\u6001\uff08TS\uff09\u3001\u4e2d\u95f4\u6001\uff08MS\uff09\u53ca\u672b\u6001\uff08FS\uff09\u4f18\u5316\u7ed3\u6784\u3002d) QV3\u2013Ti \u4f4d\u70b9\u4e0a\u7535\u5316\u5b66\u5c3f\u7d20\u751f\u6210\u53cd\u5e94\u7684\u81ea\u7531\u80fd\u53d8\u5316\u66f2\u7ebf\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"351\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/12\/e2f457ec632c1f6-2.png\" alt=\"\" class=\"wp-image-269801\"\/><\/figure>\n\n\n\n<p>\u56fe 7.\u00a0a) \u673a\u5668\u5b66\u4e60\u6a21\u578b\u7684\u5de5\u4f5c\u6d41\u7a0b\u53ca\u7279\u5f81\u5de5\u7a0b\u8fc7\u7a0b\u793a\u610f\u56fe\u3002\u00a0b) \u57fa\u4e8e Pearson \u76f8\u5173\u7cfb\u6570\u7684\u7279\u5f81\u4e4b\u95f4\u7684\u76f8\u5173\u6027\u70ed\u56fe\u3002\u00a0c,\u00a0d) DFT 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