{"id":271063,"date":"2026-03-07T08:56:00","date_gmt":"2026-03-07T00:56:00","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=271063"},"modified":"2026-03-06T20:58:43","modified_gmt":"2026-03-06T12:58:43","slug":"%e5%8d%8e%e5%8d%97%e7%90%86%e5%b7%a5%e6%9d%8e%e9%9b%aa%e8%be%89%e7%be%8e%e5%9b%bd%e5%8c%97%e5%8d%a1%e7%bd%97%e6%9d%a5%e7%ba%b3%e5%88%98%e8%bf%b0%e6%96%8c%e4%b8%ad%e7%a7%91%e9%99%a2%e8%bf%87","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=271063","title":{"rendered":"\u534e\u5357\u7406\u5de5\u674e\u96ea\u8f89\\\u7f8e\u56fd\u5317\u5361\u7f57\u6765\u7eb3\u5218\u8ff0\u658c\\\u4e2d\u79d1\u9662\u8fc7\u7a0b\u6240\u4f55\u5b8f\u8273\u5728\u6c2e\u6c27\u5316\u7269SCR\u9886\u57df\u53d6\u5f97\u91cd\u8981\u7406\u8bba\u7a81\u7834\u5e76\u53d1\u8868\u4e8eJACS\uff1a\u6c2e\u6c27\u5316\u7269SCR\u4e2d\u95f4\u4f53\u53cd\u5e94\u6027\u8d28\u7684\u53cc\u6807\u5ea6\u8c03\u63a7\u89c4\u5f8b"},"content":{"rendered":"\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"243\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2026\/03\/2382c315a6ba396-7.png\" alt=\"\" class=\"wp-image-271064\"\/><\/figure>\n\n\n\n<p>\u8bba\u6587\u94fe\u63a5\uff1a<a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.6c00844\"><u>https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.6c00844<\/u><\/a><\/p>\n\n\n\n<p><strong>\u6210\u679c\u7b80\u4ecb\uff1a<\/strong><strong><\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p><strong>TOC Graphic<\/strong><strong>&nbsp;<\/strong><strong>\u4ef7\u6001\u9a71\u52a8\u7684<\/strong><strong>SCR\u4e2d\u95f4\u4f53\u53cd\u5e94\u6027\u7684\u53cc\u6807\u5ea6\u89c4\u5f8b<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u8fd1\u65e5\uff0c\u534e\u5357\u7406\u5de5\u5927\u5b66\u674e\u96ea\u8f89\u6559\u6388\u3001\u7f8e\u56fd\u5317\u5361\u7f57\u6765\u7eb3\u5927\u5b66\u6559\u5802\u5c71\u5206\u6821\u5218\u8ff0\u658c\u6559\u6388\u3001\u4e2d\u56fd\u79d1\u5b66\u9662\u8fc7\u7a0b\u5de5\u7a0b\u7814\u7a76\u6240\u4f55\u5b8f\u8273\u7814\u7a76\u5458\uff0c\u5728\u6c2e\u6c27\u5316\u7269(NO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>)\u9009\u62e9\u6027\u50ac\u5316\u8fd8\u539f(SCR)\u8fd9\u4e00\u5173\u952e\u73af\u5883\u50ac\u5316\u9886\u57df\u53d6\u5f97\u91cd\u5927\u7406\u8bba\u7a81\u7834\u3002\u7814\u7a76\u56e2\u961f\u901a\u8fc7\u539f\u4f4d\u6f2b\u53cd\u5c04\u7ea2\u5916\u5149\u8c31(<em>in situ <\/em>DRIFTS)\u4e0e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u8ba1\u7b97\uff0c\u4ee5\u9530\u57fa\u50ac\u5316\u5242\u4e3a\u6a21\u578b\uff0c\u9996\u6b21\u63ed\u793a\u4e86\u4e0d\u540c\u4ef7\u6001\u6d3b\u6027\u4f4d\u70b9\u4e0aNO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u4e2d\u95f4\u4f53\u53cd\u5e94\u6027\u7684\u201c\u53cc\u6807\u5ea6\u201d\u89c4\u5f8b\uff0c\u5e76\u6210\u529f\u627e\u5230\u4e00\u4e2a\u7edf\u4e00\u7684\u7535\u5b50\u63cf\u8ff0\u7b26\u5c06\u5176\u5173\u8054\u3002\u8fd9\u4e00\u53d1\u73b0\u4e3a\u590d\u6742SCR\u53cd\u5e94\u673a\u7406\u63d0\u4f9b\u4e86\u9996\u4e2a\u5b9a\u91cf\u7edf\u4e00\u7684\u63cf\u8ff0\u6846\u67b6\uff0c\u5bf9\u7406\u6027\u8bbe\u8ba1\u9ad8\u6027\u80fd\u50ac\u5316\u5242\u5177\u6709\u91cd\u8981\u6307\u5bfc\u610f\u4e49\u3002\u8be5\u6210\u679c\u5df2\u4e8e2025\u5e7402\u670825\u65e5\u5728\u7ebf\u53d1\u8868\u4e8e\u671f\u520a<strong><em><strong><em>Journal of the American Chemical Society<\/em><\/strong><\/em><\/strong>\uff0c\u8bba\u6587\u7b2c\u4e00\u4f5c\u8005\uff1a\u725f\u6587\u6d9b\u3001\u5f20\u6587\u5f6a\u3002<\/p>\n\n\n\n<p><strong>\u4e00\u3001\u7814\u7a76\u80cc\u666f<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u6c2e\u6c27\u5316\u7269\u662f\u5371\u5bb3\u6781\u5927\u7684\u5927\u6c14\u6c61\u67d3\u7269\uff0c\u5bf9\u73af\u5883\u548c\u4eba\u7c7b\u5065\u5eb7\u9020\u6210\u4e25\u91cd\u5f71\u54cd\u3002\u5728\u73b0\u6709\u7684\u6cbb\u7406\u7b56\u7565\u4e2d\uff0c\u4ee5\u6c28\u4e3a\u8fd8\u539f\u5242\u7684\u9009\u62e9\u6027\u50ac\u5316\u8fd8\u539f\u6280\u672f\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8eNO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u7684\u8131\u9664\u3002\u8fc7\u6e21\u91d1\u5c5e\u57fa\u50ac\u5316\u5242\uff0c\u7279\u522b\u662f\u542bMn\u4f53\u7cfb\uff0c\u56e0\u5176\u4e30\u5bcc\u7684\u6c27\u5316\u8fd8\u539f\u6027\u8d28\u548c\u9ad8\u6548\u7684\u50ac\u5316\u6027\u80fd\uff0c\u6210\u4e3aSCR\u6280\u672f\u7684\u6838\u5fc3\u3002\u8fd9\u4e9b\u50ac\u5316\u4f53\u7cfb\u4e3b\u8981\u9075\u5faaLangmuir-Hinshelwood\u673a\u7406\uff1aNO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u548cNH<sub>3<\/sub>\u4e2d\u95f4\u4f53\u5438\u9644\u6d3b\u5316\u4e8e\u50ac\u5316\u5242\u8868\u9762\uff0c\u968f\u540e\u8026\u5408\u751f\u6210N<a><\/a><sub>2<\/sub>\u548cH<sub>2<\/sub>O\u3002\u7136\u800c\uff0cNO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u4e2d\u95f4\u4f53\u7684\u7ed3\u6784\u591a\u6837\u6027(\u5982\u87af\u5408\/\u6865\u5f0f\u5355\u9f7f\/\u53cc\u9f7f\u785d\u9178\u76d0\/\u4e9a\u785d\u9178\u76d0\u7b49\uff0c\u56fe1)\u4e0e\u591a\u79cd\u91d1\u5c5e\u4ef7\u6001\u7684\u5171\u5b58(\u5982Mn<sup>3+<\/sup>\u4e0eMn<sup>4+<\/sup>\uff0c\u56fe1)\uff0c\u4f7f\u5f97SCR\u7684\u57fa\u5143\u8def\u5f84\u9519\u7efc\u590d\u6742\uff0c\u5bfc\u81f4\u5f53\u524d\u5b9a\u6027\u6a21\u578b\u4e89\u8bae\u4e0d\u65ad\uff0c\u7f3a\u4e4f\u9884\u6d4b\u6027\u6846\u67b6\uff0c\u4e25\u91cd\u5236\u7ea6\u4e86\u50ac\u5316\u5242\u7684\u5b9a\u5411\u8bbe\u8ba1\u4e0e\u6027\u80fd\u4f18\u5316\u3002\u5373\u5b58\u5728\u4e00\u4e2a\u6839\u672c\u6027\u79d1\u5b66\u95ee\u9898\u60ac\u800c\u672a\u51b3\uff1a\u662f\u5426\u5b58\u5728\u4e00\u4e2a\u7edf\u4e00\u7684\u673a\u7406\u539f\u5219\uff0c\u80fd\u591f\u89e3\u91caMn<sup>3+<\/sup>\u548cMn<sup>4+<\/sup>\u622a\u7136\u4e0d\u540c\u7684\u7535\u5b50\u7ed3\u6784\u5982\u4f55\u8c03\u63a7NO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u4e2d\u95f4\u4f53\u7684\u53cd\u5e94\u6027\uff1f<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p><strong>\u56fe<\/strong><strong>1<\/strong><strong>.<\/strong>&nbsp;NO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u4e2d\u95f4\u4f53\u7684\u6784\u578b\u4e0e\u7a33\u5b9a\u6027<strong><\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p><strong>\u56fe2. <\/strong>\u4ee5\u4e2d\u95f4\u4f5311\u4e3a\u6a21\u578b\u4f53\u7cfb\u63a2\u7a76\u53cd\u5e94\u6027\u4e0eHirshfeld charge\u6781\u6027\u53cd\u8f6c<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p><strong>\u56fe3<\/strong><strong>.<\/strong>&nbsp;Hirshfeld Charge\u5bf9NO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u4e2d\u95f4\u4f53\u7684\u53cc\u6807\u5ea6\u63a7\u5236\u89c4\u5f8b\uff1aMn<sup>3+<\/sup>\u706b\u5c71\u578b<em>vs<\/em>&nbsp;Mn<sup>4+<\/sup>\u7ebf\u6027<\/p>\n\n\n\n<p><strong>\u4e8c\u3001\u6838\u5fc3\u7a81\u7834<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u4e3a\u89e3\u51b3\u4e0a\u8ff0\u6311\u6218\uff0c\u7814\u7a76\u56e2\u961f\u5f00\u5c55\u4e86\u7cfb\u7edf\u7684\u5b9e\u9a8c\u4e0e\u7406\u8bba\u5de5\u4f5c\uff0c\u5e76\u83b7\u5f97\u4ee5\u4e0b\u6838\u5fc3\u53d1\u73b0\uff1a(1) \u6a21\u578b\u9a8c\u8bc1&nbsp;(\u56fe1)\uff0c\u8ba1\u7b97IR\u9891\u7387\u4e0e<em>in situ <\/em>DRIFTS\u5b9e\u9a8c\u6570\u636e\u9ad8\u5ea6\u543b\u5408\u3001\u56e2\u7c07\u6a21\u578b\u4e0e\u5468\u671f\u6027\u7ed3\u6784\u6a21\u578b\u5438\u9644\u80fd\u7ebf\u6027\u76f8\u5173\uff0c\u7cfb\u7edf\u9a8c\u8bc1\u4e8627\u79cdMn\u57faNO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u4e2d\u95f4\u4f53(Mn-O<sub>\u03b1<\/sub>-N-O<sub>\u03b2<\/sub>(O<sub>\u03b3<\/sub>))\u56e2\u7c07\u6a21\u578b\u7684\u53ef\u9760\u6027\u3002(2) \u4ef7\u6001\u9a71\u52a8\u7684Hirshfeld charge\u6781\u6027\u53cd\u8f6c(\u56fe2)\uff0cMn<sup>3+<\/sup>&nbsp;\u2192 Mn<sup>4+<\/sup>\u8dc3\u8fc1\u8bf1\u5bfc\u7535\u8377\u91cd\u5206\u5e03\uff0c\u4f7f\u5355\u9f7f\u4e9a\u785d\u9178\u76d0\u7684\u53cd\u5e94\u6c27\u4f4d\u70b9\u4eceO<sub>\u03b1<\/sub>\u5207\u6362\u5230O<sub>\u03b2<\/sub>\uff0c\u5176\u4e0eNH<sub>3<\/sub>\u4e4b\u95f4\u7684\u6c22\u8f6c\u79fb\u8fc7\u7a0b\u7684TS\u80fd\u5792\u4ece22.0 kcal\/mol\u964d\u81f314.8 kcal\/mol\u3002(3) 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3<em>d<\/em>\u8f68\u9053\u80fd\u91cf)\u6210\u529f\u8fde\u63a5\u53cc\u6807\u5ea6\u89c4\u5f8b\uff0c\u4e0e\u914d\u4f4d\u573a\u7406\u8bba\u9ad8\u5ea6\u4e00\u81f4\uff0c\u540c\u65f6\u6355\u6349\u5230NO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u5438\u9644\u7269\u79cd\u7684\u52a8\u6001\u76f8\u4e92\u4f5c\u7528\u3002(5) \u666e\u9002\u6027\u6f5c\u529b\uff0cFe\u63ba\u6742MnO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u4f53\u7cfb\u9a8c\u8bc1\u4e86\u673a\u7406\u7279\u5f81\u7684\u666e\u9002\u6027(IR\u4e00\u81f4\u6027\u3001\u7535\u8377\u53cd\u8f6c\u3001CDFT\u8d8b\u52bf\u3001\u53cc\u6807\u5ea6\u89c4\u5f8b)\uff0c\u8868\u660e\u591a\u4ef7\u6001\u662f\u8fc7\u6e21\u91d1\u5c5e\u50ac\u5316\u5242\u7684\u666e\u904d\u7279\u5f81\uff0c\u672c\u5de5\u4f5c\u53d1\u73b0\u7684\u53cc\u6807\u5ea6\u89c4\u5f8b\u6709\u671b\u4e3a\u66f4\u5e7f\u6cdb\u7684\u50ac\u5316\u5242\u4f53\u7cfb\u63d0\u4f9b\u7edf\u4e00\u6846\u67b6\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p><strong>\u56fe<\/strong><strong>4<\/strong><strong>.<\/strong><strong>&nbsp;<\/strong>\u7edf\u4e00\u7535\u5b50\u63cf\u8ff0\u7b26E<sub>d\u2212overlap<\/sub>\u2212E<sub>d\u2212F<\/sub>\u5bf9Hirshfeld Charge\u53ca\u4e2d\u95f4\u4f53\u53cd\u5e94\u6307\u6807\u7684\u63a7\u5236\u6a21\u5f0f<\/p>\n\n\n\n<p><strong>\u4e09\u3001\u91cd\u8981\u610f\u4e49\u4e0e\u666e\u9002\u6027\u524d\u666f<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u672c\u7814\u7a76\u53d1\u73b0\u7684\u53cc\u6807\u5ea6\u89c4\u5f8b\u4e0d\u4ec5\u4e3a\u7406\u89e3Mn\u57faSCR\u50ac\u5316\u5242\u4e2d\u4ef7\u6001\u4f9d\u8d56\u7684\u53cd\u5e94\u8def\u5f84\u63d0\u4f9b\u4e86\u539f\u5b50\u7ea7\u89c1\u89e3\uff0c\u6355\u6349\u5230\u4e86NO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u5438\u9644\u7269\u79cd\u7684\u52a8\u6001\u76f8\u4e92\u4f5c\u7528\uff0c\u8bc1\u660e\u4e86\u8fc7\u6e21\u91d1\u5c5e3<em>d<\/em>\u8f68\u9053\u7684\u5bf9\u79f0\u6027\u548c\u6392\u5e03\u540c\u65f6\u51b3\u5b9a\u4e86\u7535\u8377\u5206\u5e03\u548c\u5316\u5b66\u53cd\u5e94\u6027\u3002\u66f4\u91cd\u8981\u7684\u662f\uff0c\u5efa\u7acb\u4e86\u57fa\u4e8e\u7535\u5b50\u7ed3\u6784\u5de5\u7a0b\u7684\u50ac\u5316\u5242\u8bbe\u8ba1\u9884\u6d4b\u6846\u67b6\u3002\u5e76\u7531\u4e8e\u591a\u4ef7\u6001\u662f\u8fc7\u6e21\u91d1\u5c5e\u50ac\u5316\u5242\u7684\u666e\u904d\u7279\u5f81\uff0c\u8fd9\u4e00\u6846\u67b6\u6709\u671b\u63a8\u5e7f\u81f3\u5176\u4ed6\u591a\u4ef7\u6001\u8fc7\u6e21\u91d1\u5c5e\u50ac\u5316\u5242\u4f53\u7cfb(\u5982Fe\u3001Co\u3001Ni\u3001Cu\u7b49)\uff0c\u4e3a\u5f00\u53d1\u65b0\u4e00\u4ee3\u9ad8\u6548NO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u8131\u9664\u50ac\u5316\u5242\u63d0\u4f9b\u7406\u8bba\u6307\u5bfc\uff0c\u4e3a\u57fa\u4e8e\u7535\u5b50\u7ed3\u6784\u5de5\u7a0b\u7684\u50ac\u5316\u5242\u8bbe\u8ba1\u5f00\u8f9f\u4e86\u65b0\u8def\u5f84\u3002<\/p>\n\n\n\n<p><strong>\u56db\u3001\u81f4\u8c22\uff1a<\/strong><strong><\/strong><\/p>\n\n\n\n<p>\u8877\u5fc3\u611f\u8c22\u56fd\u5bb6\u81ea\u7136\u79d1\u5b66\u57fa\u91d1\uff08Grant No. 22578148\u300122425806\uff09\u4e0e\u4e2d\u56fd\u535a\u58eb\u540e\u79d1\u5b66\u57fa\u91d1\uff08Grant No. 2024M750947\uff09\u7684\u8d44\u52a9\u3002<\/p>\n\n\n\n<p>\u6587\u732e\u4fe1\u606f\uff1aModulating Intermediate Reactivity for Nitrogen Oxide Selective Catalytic Reduction through Dual Scaling Laws: A Synergetic <em>In Situ<\/em>&nbsp;Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Density Functional Theory Study<a><\/a>\uff0c<em>Journal of the American Chemical Society,<\/em>&nbsp;2026, <a href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.6c00844\"><u>https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.6c00844<\/u><\/a>.<\/p>\n\n\n\n<p><strong>\u9644\u901a\u8baf\u4f5c\u8005\u7b80\u4ecb\uff1a<\/strong><strong><\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p><a><\/a><strong>\u4f55\u5b8f\u8273\u7814\u7a76\u5458<\/strong>\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u8fc7\u7a0b\u5de5\u7a0b\u7814\u7a76\u6240\u7814\u7a76\u5458\uff0c\u535a\u58eb\u751f\u5bfc\u5e08\uff0c\u56fd\u5bb6\u6770\u51fa\u9752\u5e74\u57fa\u91d1\u4e0e\u56fd\u5bb6\u4f18\u79c0\u9752\u5e74\u57fa\u91d1(\u7ed3\u9898\u4f18\u79c0)\u83b7\u5f97\u8005\u3001\u4e2d\u5ba3\u90e8\u5ba3\u4f20\u601d\u60f3\u6587\u5316\u9752\u5e74\u82f1\u624d\u3002\u73b0\u4efb\u56fa\u6001\u7535\u6c60\u4e0e\u50a8\u80fd\u8fc7\u7a0b\u5317\u4eac\u5e02\u91cd\u70b9\u5b9e\u9a8c\u5ba4\u526f\u4e3b\u4efb\uff0c<em>Green Energy &amp; Environment<\/em>&nbsp;(IF=14.6, TOP\uff0c\u4e00\u533a)\u6267\u884c\u4e3b\u7f16\u3002\u56f4\u7ed5\u78b3\u4e2d\u548c\u4e0e\u6e05\u6d01\u80fd\u6e90\u9700\u6c42\uff0c\u878d\u5408\u70ed\u529b\u5b66\u7406\u8bba\u3001\u8ba1\u7b97\u6a21\u62df\u3001\u4eba\u5de5\u667a\u80fd\u548c\u5b9e\u9a8c\u6d4b\u8bd5\u7b49\u65b9\u6cd5\uff0c\u5f00\u5c55\u754c\u9762\u5316\u5de5\u70ed\u529b\u5b66\u3001\u79bb\u5b50\u6db2\u4f53\u57fa\u529f\u80fd\u6750\u6599\u667a\u80fd\u8bbe\u8ba1\u3001\u7eff\u8272\u5316\u5de5\u8fc7\u7a0b\u5e94\u7528\u7b49\u7814\u7a76\u3002\u8fc4\u4eca\u5728<em>Science Adv., Nature Commun., PNAS<\/em>, <em>JACS<\/em><em>, Adv. Mater., Angew. Chem., AIChE J.<\/em>\u7b49\u53d1\u8868\u8bba\u6587120\u4f59\u7bc7\uff1b\u83b7\u6388\u6743\u56fd\u5bb6\u53d1\u660e\u4e13\u522920\u4f59\u9879\uff0c\u767b\u8bb0\u8f6f\u84577\u4ef6\uff1b\u66fe\u83b7\u4e2d\u56fd\u5316\u5de5\u5b66\u4f1a\u79d1\u5b66\u6280\u672f\u5956\u57fa\u7840\u7814\u7a76\u6210\u679c\u4e00\u7b49\u5956\u3001\u7f8e\u56e2\u9752\u5c71\u79d1\u6280\u5956\u3001\u4e2d\u56fd\u79d1\u5b66\u9662\u79d1\u6280\u4fc3\u8fdb\u53d1\u5c55\u5956\u3001\u4faf\u5fb7\u699c\u5316\u5de5\u79d1\u5b66\u6280\u672f\u521b\u65b0\u5956\u4e0e\u9752\u5e74\u5956\u7b49\u5956\u52b1\u4e0e\u8363\u8a89\u3002Email: <a href=\"mailto:hyhe@ipe.ac.cn\"><u>hyhe@ipe.ac.cn<\/u><\/a>\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p><strong>\u5218\u8ff0\u658c\u6559\u6388\uff0c<\/strong>\u5317\u5361\u7f57\u6765\u7eb3\u5927\u5b66\u6559\u5802\u5c71\u5206\u6821\uff08UNC\uff09\u8ba1\u7b97\u4e2d\u5fc3\u9ad8\u7ea7\u8ba1\u7b97\u79d1\u5b66\u5bb6\uff0c\u517c\u4efb\u5316\u5b66\u7cfb\u5ba2\u5ea7\u6559\u6388\uff0c\u56fd\u9645\u77e5\u540d\u7684\u7406\u8bba\u5316\u5b66\u5bb6\uff0c\u73b0\u62c5\u4efb\u56fd\u9645\u77e5\u540d\u671f\u520a<em>International Journal of Quantum Chemistry<\/em>\u4e3b\u7f16\u3002\u81ea2000\u5e74\u4ee5\u6765\uff0c\u4e00\u76f4\u81f4\u529b\u4e8e\u5728\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u6846\u67b6\u5185\u53d1\u5c55\u5316\u5b66\u53cd\u5e94\u6027\u7406\u8bba\uff0c\u5728\u6982\u5ff5\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u3001\u7535\u5b50\u5bc6\u5ea6\u7406\u8bba\u3001\u5316\u5b66\u53cd\u5e94\u6027\u63cf\u8ff0\u7b26\u7b49\u9886\u57df\u505a\u51fa\u7cfb\u5217\u539f\u521b\u6027\u8d21\u732e\u3002\u5728<em>JACS\u3001Angew. Chem. Int. Ed.\u3001Chemical Reviews<\/em>\u7b49\u56fd\u9645\u671f\u520a\u53d1\u8868\u8bba\u6587300\u4f59\u7bc7\uff1b\u4e3b\u7f16\u4e862022\u5e74\u51fa\u7248\u7684\u300aConceptual Density Functional Theory\u300b\u4e0e2024\u5e74\u51fa\u7248\u7684\u300aExploring Chemical Concepts through Theory and Computation\u300b\uff0c\u5176\u7b2c\u4e09\u90e8\u8457\u4f5c\u300aDensity-Based Reactivity Theory\u300b(\u9884\u8ba12026\u5e74\u51fa\u7248)\u6b63\u5728\u7f16\u7e82\u4e2d\uff0c\u4ee5\u4e0a\u8457\u4f5c\u5747\u7531Wiley-VCH\u51fa\u7248\u3002\u66fe\u83b7\u201cWiley-IJQC Young Investigator honor\u201d\u7b49\u91cd\u8981\u8363\u8a89\u3002Email: <a href=\"mailto:shubin@email.unc.edu\"><u>shubin@email.unc.edu<\/u><\/a>\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p><strong>\u674e\u96ea\u8f89\u6559\u6388\uff0c<\/strong>\u534e\u5357\u7406\u5de5\u5927\u5b66\u5316\u5b66\u4e0e\u5316\u5de5\u5b66\u9662\u6559\u6388\u3001\u535a\u58eb\u751f\u5bfc\u5e08\u3002\u5386\u4efb\u5316\u5b66\u4e0e\u5316\u5de5\u5b66\u9662\u526f\u9662\u957f\uff082012\u5e7412\u6708-2022\u5e7410\u6708\uff09\u3001\u8f7b\u5de5\u79d1\u5b66\u4e0e\u5de5\u7a0b\u5b66\u9662\u9662\u957f\uff082022\u5e7410\u6708\u20142024\u5e747\u6708\uff09\u30021998\u5e74\u8d77\u4efb\u6559\u4e8e\u534e\u5357\u7406\u5de5\u5927\u5b66\uff0c2008\u5e74\u664b\u5347\u6559\u6388\uff0c2009\u5e74\u4efb\u535a\u58eb\u751f\u5bfc\u5e08\u30022006-2007\u5e74\u5728\u82f1\u56fd\u96f7\u4e01\u5927\u5b66\u4ece\u4e8b\u8bbf\u95ee\u5b66\u8005\u7814\u7a76\uff0c2010\u5e74\u5728\u82f1\u56fd\u725b\u6d25\u5927\u5b66Wolfson\u50ac\u5316\u4e2d\u5fc3\u4ece\u4e8b\u8bbf\u95ee\u6559\u6388\u7814\u7a76\uff0c2015\u5e74\u5728\u7f8e\u56fd\u5317\u5361\u7f57\u6765\u7eb3\u5927\u5b66\u4ece\u4e8b\u9ad8\u7ea7\u8bbf\u95ee\u5b66\u8005\u7814\u7a76\u3002\u76ee\u524d\u4e3b\u8981\u5f00\u5c55\u53ef\u518d\u751f\u8d44\u6e90\u9ad8\u6548\u5229\u7528\u3001\u53d6\u4ee3\u77f3\u6cb9\u57fa\u8def\u7ebf\u7684\u751f\u7269\u8d28\u5316\u5b66\u54c1\u7684\u5236\u5907\u3001\u70df\u6c14\u4e2dNO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u53caSO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u7684\u63a7\u5236\u53ca\u6cbb\u7406\u6280\u672f\u4e0e\u7406\u8bba\u7814\u7a76\u7b49\u3002\u4e3b\u6301\u7684\u9879\u76ee\u5305\u62ec\u56fd\u5bb6\u81ea\u7136\u79d1\u5b66\u57fa\u91d1\u91cd\u70b9\u9879\u76ee\u53ca\u9762\u4e0a\u9879\u76ee\u7b49\u3002\u8fd1\u5e74\u6765\uff0c\u5728<em>JACS\uff0cChem\uff0cAngew. Chem. Int. Ed.<\/em><em>\uff0c<\/em><em>Applied Catalysis B\uff0cJournal of Catalysis\uff0cChemical Engineering Science\uff0cGreen Chemistry<\/em>\u53ca<em>\u4e2d\u56fd\u79d1\u5b66<\/em>\u7b49\u56fd\u5185\u5916\u671f\u520a\u53d1\u8868\u5b66\u672f\u8bba\u6587100\u4f59\u7bc7\uff0c\u83b7\u6388\u6743\u56fd\u5bb6\u53d1\u660e\u4e13\u522920\u4f59\u9879\u30022010\u5e74\u5165\u9009\u201c\u6559\u80b2\u90e8\u65b0\u4e16\u7eaa\u4eba\u624d\u652f\u6301\u8ba1\u5212\u201d\uff0c2019\u5e74\u5165\u9009\u201c\u56fd\u5bb6\u767e\u5343\u624d\u5de5\u7a0b\u201d\u5e76\u88ab\u6388\u4e88\u201c\u6709\u7a81\u51fa\u8d21\u732e\u4e2d\u9752\u5e74\u4e13\u5bb6\u201d\u8363\u8a89\u79f0\u53f7\uff0c\u66fe\u83b7\u201c\u653f\u5e9c\u7279\u6b8a\u6d25\u8d34\u201d\u3001\u201c\u5357\u7ca4\u4f18\u79c0\u6559\u5e08\u201d\u4e0e\u201c\u5e7f\u4e1c\u7701\u4e94\u4e00\u52b3\u52a8\u5956\u7ae0\u201d\u7b49\u8363\u8a89\u3002Email: <a href=\"mailto:cexhli@scut.edu.cn\"><u>cexhli@scut.edu.cn<\/u><\/a>\u3002<\/p>\n\n\n\n<p><strong>\u9644\u7b2c\u4e00\u4f5c\u8005\u7b80\u4ecb\uff1a<\/strong><strong><\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p>\u725f\u6587\u6d9b\uff0c\u5de5\u5b66\u535a\u58eb\uff0c\u534e\u5357\u7406\u5de5\u5927\u5b66\u535a\u58eb\u540e\u3001\u52a9\u7406\u7814\u7a76\u5458\uff08\u5408\u4f5c\u5bfc\u5e08\uff1a\u674e\u96ea\u8f89\u6559\u6388\u3001\u66fe\u5f3a\u6559\u6388\uff09\u30022023\u5e749\u6708\u4e8e\u534e\u5357\u7406\u5de5\u5927\u5b66\u83b7\u5de5\u5b66\u535a\u58eb\u5b66\u4f4d\uff0c\u5e76\u4ece\u4e8b\u535a\u58eb\u540e\u7814\u7a76\u5de5\u4f5c\u3002\u4e3b\u8981\u7814\u7a76\u65b9\u5411\u4e3a\u50ac\u5316\u51c0\u5316\u5c0f\u5206\u5b50\u6c61\u67d3\u7269\uff0c\u805a\u7126\u4e8e\u50ac\u5316\u5242\u7406\u6027\u8bbe\u8ba1\u3001\u6784-\u6548\u5173\u7cfb\u4e0e\u53cd\u5e94\u673a\u7406\u7684\u91cf\u5316\u7edf\u4e00\u7814\u7a76\u3002\u76ee\u524d\u4e3b\u6301\u56fd\u5bb6\u81ea\u7136\u79d1\u5b66\u57fa\u91d1\u9762\u4e0a\u9879\u76ee1\u9879\u3001\u4e2d\u56fd\u535a\u58eb\u540e\u79d1\u5b66\u57fa\u91d1\u9762\u4e0a\u9879\u76ee1\u9879\uff0c\u53c2\u4e0e\u56fd\u5bb6\u81ea\u7136\u79d1\u5b66\u57fa\u91d1\u91cd\u70b9\u9879\u76ee\u3001\u56fd\u5bb6\u91cd\u70b9\u7814\u53d1\u8ba1\u5212\u8bfe\u9898\uff1b\u5e76\u4f5c\u4e3a\u9aa8\u5e72\u627f\u62c5\u4e2d\u56fd\u77f3\u5316\u50ac\u5316\u5242\u6709\u9650\u516c\u53f8\u7b49\u4f01\u4e1a\u6a2a\u5411\u7814\u53d1\u8bfe\u9898\u3002\u8fd1\u5e74\u6765\uff0c\u56f4\u7ed5NH<sub>3<\/sub>-SCR\u53cd\u5e94\u6784-\u6548\u5173\u7cfb\u4e0e\u53cd\u5e94\u673a\u7406\u7684\u591a\u7ef4\u9a71\u52a8\u6a21\u5f0f\u3001\u591a\u7ec4\u5206\u5c0f\u5206\u5b50\u6c61\u67d3\u7269\uff08NO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\u3001CO\u3001SO<em><sub><em><sub>x<\/sub><\/em><\/sub><\/em>\uff09\u540c\u6b65\u50ac\u5316\u51c0\u5316\u7b49\u65b9\u5411\u5f00\u5c55\u7cfb\u7edf\u7814\u7a76\uff0c\u76f8\u5173\u6210\u679c\u5df2\u5728<em>JACS\u3001<\/em><em>Appl. Catal. B\u3001ACS Appl. Mater. Inter\u3001Catal. Sci. Tech<\/em>\u7b49\u671f\u520a\u53d1\u8868\u7cfb\u5217\u5b66\u672f\u8bba\u6587\uff0c\u5e76\u7533\u8bf7\u53d1\u660e\u4e13\u52292\u9879\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"\" alt=\"\"\/><\/figure>\n\n\n\n<p>\u5f20\u6587\u5f6a\uff0c2024\u7ea7\u535a\u58eb\u7814\u7a76\u751f\u30022024\u5e746\u6708\u4e8e\u6e56\u5357\u5e08\u8303\u5927\u5b66\u83b7\u7406\u5b66\u7855\u58eb\u5b66\u4f4d\uff08\u5bfc\u5e08\uff1a\u5218\u8ff0\u658c\u6559\u6388\u3001\u8363\u6625\u82f1\u6559\u6388\uff09\u3002\u4e3b\u8981\u4ece\u4e8b\u4fe1\u606f\u8bba\u65b9\u6cd5\u4e0e\u6982\u5ff5\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7b49\u7406\u8bba\u65b9\u6cd5\u5b66\u7814\u7a76\uff0c\u81f4\u529b\u4e8e\u53d1\u5c55\u57fa\u4e8e\u7535\u5b50\u5bc6\u5ea6\u7684\u5316\u5b66\u6d3b\u6027\u7406\u8bba\uff0c\u5e76\u62d3\u5c55\u5176\u5728\u591a\u7406\u8bba\u6846\u67b6\u4e2d\u7684\u5e94\u7528\u3002\u540c\u65f6\uff0c\u8fd0\u7528\u7406\u8bba\u5316\u5b66\u8ba1\u7b97\u7814\u7a76\u50ac\u5316\u6750\u6599\u7684\u6027\u80fd\u4e0e\u53cd\u5e94\u673a\u7406\uff0c\u4e3a\u5b9e\u9a8c\u6570\u636e\u63d0\u4f9b\u7406\u8bba\u9610\u91ca\u4e0e\u652f\u6301\u3002\u53c2\u4e0e\u591a\u9879\u56fd\u5bb6\u81ea\u7136\u79d1\u5b66\u57fa\u91d1\u7b49\u9879\u76ee\uff0c\u627f\u62c5\u76f8\u5173DFT\u8ba1\u7b97\u5de5\u4f5c\u3002\u5728<em>JACS\u3001J. Chem. Phys\u3001Mol. Phys.\u3001J. Chin. Chem. Soc.\u3001AAPPS Bulletin<\/em>\u7b49\u671f\u520a\u53d1\u8868\u591a\u7bc7\u5b66\u672f\u8bba\u6587\uff0c\u66fe\u83b7\u7814\u7a76\u751f\u4e00\u7b49\u5b66\u4e1a\u5956\u5b66\u91d1\u3001\u201c\u4f18\u79c0\u7814\u7a76\u751f\u201d\u7b49\u8363\u8a89\u79f0\u53f7\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/pubs.acs.org\/doi\/abs\/10.1021\/jacs.6c00844 \u6210\u679c\u7b80\u4ecb\uff1a TOC Graphic&nbsp;\u4ef7\u6001&#8230;<\/p>\n","protected":false},"author":31345,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[2],"tags":[],"class_list":["post-271063","post","type-post","status-publish","format-standard","hentry","category-keji"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/271063"}],"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\/31345"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=271063"}],"version-history":[{"count":1,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/271063\/revisions"}],"predecessor-version":[{"id":271075,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/271063\/revisions\/271075"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=271063"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=271063"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=271063"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}