{"id":156508,"date":"2018-10-25T06:30:42","date_gmt":"2018-10-24T22:30:42","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=156508"},"modified":"2018-10-24T15:10:22","modified_gmt":"2018-10-24T07:10:22","slug":"j-am-chem-soc-%e5%a4%9a%e5%ad%94%e9%85%8d%e4%bd%8d%e8%81%9a%e5%90%88%e7%89%a9%e4%b8%ad%e5%bc%80%e5%ad%94%e5%90%b8%e9%99%84%e6%9c%ba%e7%90%86%e5%92%8cs%e5%9e%8b%e5%90%b8%e9%99%84%e7%ad%89%e6%b8%a9","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=156508","title":{"rendered":"J. Am. Chem. Soc. :\u591a\u5b54\u914d\u4f4d\u805a\u5408\u7269\u4e2d\u5f00\u5b54\u5438\u9644\u673a\u7406\u548cS\u578b\u5438\u9644\u7b49\u6e29\u7ebf\u7684\u7406\u8bba\u63a2\u8ba8"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n

\u591a\u5b54\u914d\u4f4d\u805a\u5408\u7269(PCP)\u6216\u91d1\u5c5e\u6709\u673a\u6846\u67b6(MOF)\u56e0\u5176\u5728\u6c14\u4f53\u50a8\u5b58\/\u5206\u79bb\u3001\u5206\u5b50\u4f20\u611f\u3001\u836f\u7269\u8f93\u9001\u7b49\u65b9\u9762\u5177\u6709\u5de8\u5927\u6f5c\u529b\u800c\u5907\u53d7\u5173\u6ce8\u3002\u5176\u4e2d\u4e00\u4e9b\u4e3a\u67d4\u6027\u6846\u67b6\uff0c\u53d7\u5230\u5916\u90e8\u523a\u6fc0(\u5982\u6c14\u4f53\u5438\u9644\u3001\u5149\u7167\u548c\u6e29\u5ea6\u53d8\u5316)\u53ef\u89e6\u53d1\u52a8\u6001\u7ed3\u6784\u53d8\u5316\u3002\u7279\u522b\u5730\uff0c\u5f00\u5b54\u5438\u9644\u5177\u6709\u76f8\u5f53\u5927\u7684\u610f\u4e49\uff0c\u56e0\u4e3a\u7531\u6c14\u4f53\u5206\u5b50\u5438\u9644\u5f15\u8d77\u7684\u7ed3\u6784\u8f6c\u53d8\u589e\u5f3a\u4e86\u968f\u540e\u7684\u6c14\u4f53\u5438\u9644\u3002 \u8fd9\u79cd\u884c\u4e3a\u53ef\u5c06\u542b\u6709\u51e0\u79cd\u5177\u6709\u7c7b\u4f3c\u7269\u7406\u5316\u5b66\u6027\u8d28\u7684\u6c14\u4f53\u5206\u5b50\u5982CO\/N2<\/sub>\u7684\u6df7\u5408\u7269\u5206\u79bb\u3002\u4e3a\u4e86\u5728\u5206\u5b50\u6c34\u5e73\u4e0a\u8fdb\u4e00\u6b65\u7406\u89e3PCP\u7684\u5f00\u5b54\u5438\u9644\uff0c\u7814\u7a76\u4eba\u5458\u5df2\u7ecf\u8fdb\u884c\u4e86\u57fa\u4e8e\u70ed\u529b\u5b66\u548c\u7edf\u8ba1\u529b\u5b66\u7684\u7406\u8bba\u7814\u7a76\uff0c\u7136\u800c\u5bf9\u5f00\u5b54\u5438\u9644\u673a\u7406\u7684\u4e86\u89e3\u4ecd\u7136\u6709\u9650\u3002<\/p>\n

\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/strong><\/p>\n

\u8fd1\u65e5\uff0c\u65e5\u672c\u4eac\u90fd\u5927\u5b66Shigeyoshi Sakaki\u6559\u6388\u3001Susumu Kitagawa \u6559\u6388(\u5171\u540c\u901a\u8baf\u4f5c\u8005)\u7b49<\/strong>\u901a\u8fc7\u7406\u8bba\u8ba1\u7b97\u9610\u660e\u5f00\u5b54\u5438\u9644\u673a\u7406\u5728\u67d0\u4e9bPCP\u4e2d\u7684\u5de5\u4f5c\u539f\u7406\uff0c\u5e76\u5728J. Am. Chem. Soc.<\/strong>\u4e0a\u53d1\u8868\u4e86\u9898\u4e3a\u201cTheoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer<\/strong>\u201d\u7684\u7814\u7a76\u8bba\u6587\u3002\u4f5c\u8005\u9009\u62e9 [Fe(ppt)2<\/sub>]n<\/sub>(PCP-N, Hppt = 3-(2-\u5421\u55ea\u57fa)-5-(4-\u5421\u5576\u57fa)-1,2,4-\u4e09\u5511)\u53ca\u5176\u7c7b\u4f3c\u7269[Fe(dpt)2<\/sub>]n<\/sub>(PCP-C, Hdpt = 3-(2-\u5421\u5576\u57fa)-5-(4-\u5421\u5576\u57fa)-1,2,4-\u4e09\u5511)\u5bf9CO2<\/sub>\u7684\u5438\u9644\u4f5c\u4e3a\u5b9e\u4f8b\u3002\u4e0a\u8ff0\u4e24\u79cdPCP\u663e\u793a\u51fa\u6709\u8da3\u7684\u5b9e\u9a8c\u7ed3\u679c\uff1a(i)\u5728PCP-N\u4e2d\u53ef\u89c2\u5bdf\u5230\u5f00\u5b54CO2<\/sub>\u5438\u9644\uff1b(ii)PCP-N\u5438\u9644CO2<\/sub>\u540e\u4ea7\u751f\u4e86\u975e\u5e38\u590d\u6742\u7684\u72ec\u7279\u5438\u9644\u7b49\u6e29\u7ebf\uff1b(iii)\u5c3d\u7ba1\u4e24\u79cdPCP\u4e4b\u95f4\u5b58\u5728\u5fae\u5c0f\u7684\u5dee\u5f02\uff0c\u4f46PCP-C\u5177\u6709\u975e\u5f00\u5b54CO2<\/sub>\u5438\u9644\u4ee5\u53ca\u5e38\u89c4Langmuir\u578b\u5438\u9644\u7b49\u6e29\u7ebf\u3002\u6b64\u5916\uff0c\u4f5c\u8005\u8fd8\u9610\u8ff0\u4e86\u5f00\u5b54\u5438\u9644\u7684\u91cd\u8981\u5f71\u54cd\u56e0\u7d20\uff0c\u4ee5\u53ca\u4e3a\u4f55\u53ef\u5728\u5f00\u5b54\u5438\u9644\u4e2d\u89c2\u5bdf\u5230S\u5f62\u5438\u9644\u7b49\u6e29\u7ebf\uff0c\u4f46\u5728\u901a\u5e38\u7684\u6c14\u4f53\u5438\u9644\u4e2d\u89c2\u5bdf\u5230Langmuir\u5438\u9644\u7b49\u6e29\u7ebf\u3002<\/p>\n

\u3010\u56fe\u6587\u7b80\u4ecb\u3011<\/strong>
\n \u56fe1 PCP-N\u548cPCP-C\u7684\u57fa\u80de<\/strong><\/p>\n

\"\"<\/p>\n

PCP-N\u548cPCP-C\u7684\u57fa\u80de\uff0cPCP-N\u548cPCP-C\u4e4b\u95f4\u7684\u7ed3\u6784\u4e2d\u7684\u4e0d\u540c\u90e8\u5206\u7528\u7eff\u8272\u663e\u793a\u3002<\/p>\n

\u56fe2 \u7528\u4e8eMP2\u548cCCSD(T)\u8ba1\u7b97\u7684\u7c07\u6a21\u578b(CM)\u548c\u5c0f\u7c07\u6a21\u578b(SCM)<\/strong><\/p>\n

\"\"<\/p>\n

\u7528\u4e8eMP2\u548cCCSD(T)\u8ba1\u7b97\u7684\u7c07\u6a21\u578b(CM)\u548c\u5c0f\u7c07\u6a21\u578b(SCM)\u3002<\/p>\n

\u56fe3 \u542b\u6709CO2<\/sub>\u5206\u5b50\u7684PCP-N\u548cPCP-C\u7684\u7ed3\u6784<\/strong><\/p>\n

\"\"<\/p>\n

a) \u5728\u4f4d\u70b9I\u3001II\u548cIII\u5904\u5177\u670915\u4e2aCO2<\/sub>\u5206\u5b50\u7684PCP-N\u7684\u4f18\u5316\u6676\u4f53\u7ed3\u6784\uff0c\u5176\u4e2d\u94c1\u539f\u5b50\u4e3a\u6df1\u9ec4\u8272\uff0c\u6c27\u539f\u5b50\u4e3a\u7ea2\u8272\uff0c\u6c2e\u539f\u5b50\u4e3a\u84dd\u8272\uff0c\u78b3\u539f\u5b50\u4e3a\u7070\u8272\uff0c\u6c22\u539f\u5b50\u4e3a\u767d\u8272\uff1b
\n b) Fe2+<\/sup>\u4e2d\u5fc3\u7684\u5c40\u90e8\u914d\u4f4d\u73af\u5883\uff1b
\n c) \u4f4d\u70b9I\u6700\u4f18CO2<\/sub>\u5438\u9644\u7ed3\u6784\uff1b
\n d) \u4f4d\u70b9II\u6700\u4f18CO2<\/sub>\u5438\u9644\u7ed3\u6784\uff1b
\n e) \u4f4d\u70b9III\u6700\u4f18CO2<\/sub>\u5438\u9644\u7ed3\u6784\u3002<\/p>\n

\u56fe4 \u6c14\u4f53\u5438\u9644\u4e0eEINT<\/sub>\/EDEF<\/sub>\u7684\u5173\u7cfb<\/strong><\/p>\n

\"\"<\/p>\n

\u6c14\u4f53\u5438\u9644\u4e0eEINT<\/sub>\/EDEF<\/sub>\u7684\u5173\u7cfb\u3002<\/p>\n

\u56fe5 PCP\u7684CO2<\/sub>\u5438\u9644\u7b49\u6e29\u7ebf(1)<\/strong><\/p>\n

\"\"<\/p>\n

a) PCP-N\u5728195K\u7684CO2<\/sub>\u5438\u9644\u7b49\u6e29\u7ebf\uff0c\u5185\u63d2\u4e3a\u4f4e\u538b\u533a\u57df\u7684\u653e\u5927\u56fe\u50cf\uff0c\u4e0a\u8ff0\u56fe\u4e2d\u9ed1\u7ebf\u4ee3\u8868\u5b9e\u9a8c\u6240\u5f97\u7b49\u6e29\u7ebf\uff0c\u84dd\u7ebf\u548c\u7ea2\u7ebf\u8868\u793a\u901a\u8fc7\u5206\u522b\u5c06\u5438\u9644\u5409\u5e03\u65af\u80fd\u91cf\u53d8\u5316\u589e\u52a01.0\u548c1.5 kcal\u00b7mol-1<\/sup>\u8ba1\u7b97\u6240\u5f97\u7b49\u6e29\u7ebf(\u4e0b\u540c)\uff1b
\n b) PCP-C\u5728195K\u7684CO2<\/sub>\u5438\u9644\u7b49\u6e29\u7ebf\u3002<\/p>\n

\u56fe6 PCP\u7684CO2<\/sub>\u5438\u9644\u7b49\u6e29\u7ebf(2)<\/strong><\/p>\n

\"\"<\/p>\n

PCP-N\u4e2d\u4f4d\u70b9I\u3001II\u548cIII\u5728195K\u7684\u8ba1\u7b97\u6240\u5f97CO2<\/sub>\u5438\u9644\u7b49\u6e29\u7ebf\uff0c\u5438\u9644\u5409\u5e03\u65af\u80fd\u91cf\u53d8\u5316\u589e\u52a01.5 kcal\u00b7mol-1<\/sup>\u3002<\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

\u7efc\u4e0a\u6240\u8ff0\uff0c\u4f5c\u8005\u91c7\u7528\u590d\u5408SCS-MP2:PBE-D3\u65b9\u6cd5\uff0c\u4ee5\u67d4\u6027PCP-N\u53ca\u5176\u521a\u6027\u7c7b\u4f3c\u7269PCP-C\u5bf9CO2<\/sub>\u7684\u5438\u9644\u4f5c\u4e3a\u5b9e\u4f8b\uff0c\u5bf9\u5f00\u5b54\u5438\u9644\u673a\u7406\u548cS\u5f62\u5438\u9644\u7b49\u6e29\u7ebf\u8fdb\u884c\u4e86\u7406\u8bba\u7814\u7a76\u3002\u8ba1\u7b97\u6240\u5f97\u7684CO2<\/sub>\u7ed3\u5408\u80fd\u5728PCP-N\u548cPCP-C\u4e2d\u4ee5I> III> II\u7684\u987a\u5e8f\u964d\u4f4e\uff0c\u56e0\u4e3aCO2<\/sub>\u548cPCP\u9aa8\u67b6\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u80fd\u5728\u8fd9\u4e9b\u4f4d\u70b9\u4e4b\u95f4\u76f8\u4f3c\uff0c\u4f46\u6676\u4f53\u53d8\u5f62\u80fd(EDEF<\/sub>)\u5728\u4f4d\u7f6eI\u5904\u7684\u5438\u9644\u6bd4\u5728\u4f4d\u70b9II\u548cIII\u5904\u7684\u5438\u9644\u5c0f\u5f97\u591a\u3002\u53e6\u4e00\u4e2a\u91cd\u8981\u7ed3\u8bba\u662fLangmuir-Freundlich\u5438\u9644\u7b49\u6e29\u7ebf\u7684\u03bd\u503c\u7684\u542b\u4e49\u3002\u5b83\u8868\u793a\u540c\u65f6\u5438\u9644\u5230PCP\u4e2d\u7684\u6c14\u4f53\u5206\u5b50\u7684\u6570\u91cf\u3002\u5982\u679c\u80fd\u6b63\u786e\u5206\u6790S\u5f62\u66f2\u7ebf\uff0c\u53ef\u4ee5\u901a\u8fc7\u5b9e\u9a8c\u77e5\u9053\u6709\u591a\u5c11\u6c14\u4f53\u5206\u5b50\u540c\u65f6\u5438\u9644\u5230PCP\u4e2d\u3002<\/p>\n

\u6587\u732e\u94fe\u63a5\uff1aTheoretical Insight into Gate-Opening Adsorption Mechanism and<\/a><\/strong>
\n Sigmoidal Adsorption Isotherm into Porous Coordination Polymer<\/strong><\/a> (J. Am. Chem. Soc.<\/strong>, 2018, DOI: 10.1021\/jacs.8b09358)<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u7f16\u8f91\u90e8abc940504\u3010\u8096\u6770\u3011\u7f16\u8bd1\u6574\u7406\u3002<\/p>\n

\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaokefu\uff0c\u6211\u4eec\u4f1a\u9080\u8bf7\u5404\u4f4d\u8001\u5e08\u52a0\u5165\u4e13\u5bb6\u7fa4\u3002<\/strong><\/p>\n

\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

\u3010\u5f15\u8a00\u3011 \u591a\u5b54\u914d\u4f4d\u805a\u5408\u7269(PCP)\u6216\u91d1\u5c5e\u6709\u673a\u6846\u67b6(MOF)\u56e0\u5176\u5728\u6c14\u4f53\u50a8\u5b58\/\u5206\u79bb\u3001\u5206\u5b50\u4f20\u611f\u3001\u836f\u7269\u8f93\u9001\u7b49\u65b9\u9762\u5177\u6709\u5de8\u5927\u6f5c\u529b\u800c\u5907\u53d7\u5173\u6ce8\u3002\u5176\u4e2d\u4e00\u4e9b\u4e3a\u67d4\u6027\u6846\u67b6\uff0c\u53d7\u5230\u5916\u90e8\u523a\u6fc0…<\/p>\n","protected":false},"author":4931,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[215],"tags":[3630,3503,3629],"class_list":["post-156508","post","type-post","status-publish","format-standard","hentry","category-jiedu","tag-3630","tag-3503","tag-3629"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/156508"}],"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\/4931"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=156508"}],"version-history":[{"count":5,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/156508\/revisions"}],"predecessor-version":[{"id":157225,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/156508\/revisions\/157225"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=156508"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=156508"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=156508"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}