乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,4,18]],"date-time":"2025-04-18T23:24:42Z","timestamp":1745018682246},"reference-count":56,"publisher":"Wiley","issue":"13","license":[{"start":{"date-parts":[[2021,3,13]],"date-time":"2021-03-13T00:00:00Z","timestamp":1615593600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","award":["2412019FZ014"],"id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21873018, 21573036"],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2021,5,15]]},"abstract":"ABSTRACT<\/jats:title>The effects of functional groups (including \uf8ffOH, \uf8ffOCH3<\/jats:sub>, \uf8ffNH2<\/jats:sub>, \uf8ffCH2<\/jats:sub>NH2<\/jats:sub>, \uf8ffCOOH, \uf8ffSO3<\/jats:sub>H, \uf8ffOCO(CH2<\/jats:sub>)2<\/jats:sub>COOH(\uf8ffE\u2010COOH), and \uf8ff(CH2<\/jats:sub>)4<\/jats:sub>COOH(\uf8ffc\u2010COOH)) in 3D covalent organic frameworks (3D\u2010COFs) on CO2<\/jats:sub> adsorption and separation are investigated by grand canonical Monte Carlo (GCMC) simulations and density functional theory calculations. The results indicate that interaction between CO2<\/jats:sub> and the framework is the main factor for determining CO2<\/jats:sub> uptakes at low pressure, while pore size becomes the decisive factor at high pressure. The binding energy of CO2<\/jats:sub> with functionalized linker is correlated to CO2<\/jats:sub> uptake at 0.3 bar and 298\u2009K on 3D\u2010COF\u20101, suggesting functional groups play a key role in CO2<\/jats:sub> capture in microporous 3D\u2010COFs. Moreover, CO2<\/jats:sub> selectivity over CH4<\/jats:sub>, N2<\/jats:sub>, and H2<\/jats:sub> can be significantly enhanced by functionalization, where \uf8ffCH2<\/jats:sub>NH2<\/jats:sub>, \uf8ffCOOH, \uf8ffSO3<\/jats:sub>H, and \uf8ffE\u2010COOH enhance CO2<\/jats:sub> adsorption more effectively at 1 bar. Among them, \uf8ffSO3<\/jats:sub>H is the most promising functional group in 3D\u2010COFs for CO2<\/jats:sub> separation.<\/jats:p>","DOI":"10.1002\/jcc.26510","type":"journal-article","created":{"date-parts":[[2021,3,13]],"date-time":"2021-03-13T18:09:38Z","timestamp":1615658978000},"page":"888-896","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":23,"title":["Judicious design functionalized 3D\u2010COF<\/scp> to enhance CO_{2<\/sub><\/scp> adsorption and separation"],"prefix":"10.1002","volume":"42","author":[{"given":"Fang","family":"Yuan","sequence":"first","affiliation":[{"name":"Faculty of Chemistry Northeast Normal University Changchun China"}]},{"given":"Zhifang","family":"Yang","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry Northeast Normal University Changchun China"}]},{"given":"Xiaoying","family":"Zhang","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry Northeast Normal University Changchun China"}]},{"given":"Cuiyan","family":"Tong","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry Northeast Normal University Changchun China"}]},{"given":"Godefroid","family":"Gahungu","sequence":"additional","affiliation":[{"name":"Facult\u00e9 des Sciences, Centre de Recherche en Sciences Naturelles et Environnementales (CRSNE) Universit\u00e9 du Burundi Bujumbura Burundi"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-0864-0358","authenticated-orcid":false,"given":"Wenliang","family":"Li","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry Northeast Normal University Changchun China"}]},{"ORCID":"http:\/\/orcid.org\/0000-0001-8004-3673","authenticated-orcid":false,"given":"Jingping","family":"Zhang","sequence":"additional","affiliation":[{"name":"Faculty of Chemistry Northeast Normal University Changchun China"}]}],"member":"311","published-online":{"date-parts":[[2021,3,13]]},"reference":[{"key":"e_1_2_5_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00691"},{"key":"e_1_2_5_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5TA04822B"},{"key":"e_1_2_5_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00626"},{"key":"e_1_2_5_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC04266C"},{"key":"e_1_2_5_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/C3EE42350F"},{"key":"e_1_2_5_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apenergy.2013.05.020"},{"key":"e_1_2_5_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.6b00439"},{"key":"e_1_2_5_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/b311764b"},{"key":"e_1_2_5_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2008.07.034"},{"key":"e_1_2_5_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1192"},{"key":"e_1_2_5_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200904637"},{"key":"e_1_2_5_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.5b00369"},{"key":"e_1_2_5_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b12350"},{"key":"e_1_2_5_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8CS00376A"},{"key":"e_1_2_5_16_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.aal1585"},{"key":"e_1_2_5_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.trac.2018.07.013"},{"key":"e_1_2_5_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CS00787F"},{"key":"e_1_2_5_19_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8TA06195E"},{"key":"e_1_2_5_20_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-00738-z"},{"key":"e_1_2_5_21_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9TA07297G"},{"key":"e_1_2_5_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201712246"},{"key":"e_1_2_5_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8CS00877A"},{"key":"e_1_2_5_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.8b05849"},{"key":"e_1_2_5_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/la104827p"},{"key":"e_1_2_5_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/ic5013473"},{"key":"e_1_2_5_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b01320"},{"key":"e_1_2_5_28_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"e_1_2_5_29_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1316015"},{"key":"e_1_2_5_30_1","volume-title":"Gaussian 09","author":"Frisch M. J.","year":"2009"},{"key":"e_1_2_5_31_1","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"e_1_2_5_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct200602x"},{"key":"e_1_2_5_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp2112632"},{"key":"e_1_2_5_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp512926n"},{"key":"e_1_2_5_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja100936w"},{"key":"e_1_2_5_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct100641a"},{"key":"e_1_2_5_37_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_5_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"e_1_2_5_39_1","doi-asserted-by":"publisher","DOI":"10.1080\/0892702031000065719"},{"key":"e_1_2_5_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00051a040"},{"key":"e_1_2_5_41_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1740588"},{"key":"e_1_2_5_42_1","doi-asserted-by":"publisher","DOI":"10.1021\/la9039013"},{"key":"e_1_2_5_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1004-9541(11)60047-5"},{"key":"e_1_2_5_44_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp052448y"},{"key":"e_1_2_5_45_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0200369"},{"key":"e_1_2_5_46_1","doi-asserted-by":"publisher","DOI":"10.1021\/la800803w"},{"key":"e_1_2_5_47_1","doi-asserted-by":"publisher","DOI":"10.1021\/i160057a011"},{"key":"e_1_2_5_48_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1jm10264h"},{"key":"e_1_2_5_49_1","doi-asserted-by":"publisher","DOI":"10.1080\/0892702031000104887"},{"key":"e_1_2_5_50_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23486"},{"key":"e_1_2_5_51_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct100466k"},{"key":"e_1_2_5_52_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6RA08778G"},{"key":"e_1_2_5_53_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b11283"},{"key":"e_1_2_5_54_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.7b04287"},{"key":"e_1_2_5_55_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201805117"},{"key":"e_1_2_5_56_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.micromeso.2011.08.020"},{"key":"e_1_2_5_57_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr2003272"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26510","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.26510","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26510","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,2]],"date-time":"2023-09-02T03:20:57Z","timestamp":1693624857000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.26510"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,3,13]]},"references-count":56,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2021,5,15]]}},"alternative-id":["10.1002\/jcc.26510"],"URL":"https:\/\/doi.org\/10.1002\/jcc.26510","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,3,13]]},"assertion":[{"value":"2020-04-23","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-02-13","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-03-13","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}}