{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,9,23]],"date-time":"2024-09-23T04:32:48Z","timestamp":1727065968059},"reference-count":43,"publisher":"Wiley","issue":"17","license":[{"start":{"date-parts":[[2024,3,14]],"date-time":"2024-03-14T00:00:00Z","timestamp":1710374400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22305169","21963004"],"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":[[2024,6,30]]},"abstract":"Abstract<\/jats:title>This study employs grand canonical Monte Carlo (GCMC) simulations to investigate the impact of functional group modifications (\uf8ffCH3<\/jats:sub>, \uf8ffOH, \uf8ffNH2<\/jats:sub>, and \uf8ffO\uf8ffLi) on the adsorption performance of CH4<\/jats:sub>\/N2<\/jats:sub> on Ni\u2010MOF\u201074. The results revealed that functional group modifications significantly increased the adsorption capacity of Ni\u2010MOF\u201074 for both CH4<\/jats:sub> and N2<\/jats:sub>. The packed methyl groups in CH3<\/jats:sub>\u2010Ni\u2010MOF\u201074 create an environment conducive to CH4<\/jats:sub>, leading to the highest CH4<\/jats:sub> adsorption capacity. The electrostatic potential distribution indicates that the strong electron\u2010donating effect introduced by the alkali metal Li results in the highest electrostatic potential gradient in Li\u2010O\u2010Ni\u2010MOF\u201074, leading to the strongest adsorption of N2<\/jats:sub>, this is unfavorable for CH4<\/jats:sub>\/N2<\/jats:sub> separation. At 1500\u2009kPa the selectivity order of adsorbents for mixed gases was as follows: CH3<\/jats:sub>\u2010Ni\u2010MOF\u201074\u2009>\u2009NH2<\/jats:sub>\u2010Ni\u2010MOF\u201074\u2009>\u2009OH\u2010Ni\u2010MOF\u201074\u2009>\u2009Ni\u2010MOF\u201074\u2009>\u2009Li\u2010O\u2010Ni\u2010MOF\u201074. This study highlights that CH3<\/jats:sub>\u2010Ni\u2010MOF\u201074 possesses optimal CH4<\/jats:sub> selectivity and adsorption performance. Given the current lack of research on functionalized MOF\u201074 for the separation of CH4<\/jats:sub> and N2<\/jats:sub>, the findings of this study will serve as a theoretical guide and provide references for the applications of CH4<\/jats:sub> adsorption and CH4<\/jats:sub>\/N2<\/jats:sub> separation.<\/jats:p>","DOI":"10.1002\/jcc.27342","type":"journal-article","created":{"date-parts":[[2024,3,15]],"date-time":"2024-03-15T01:10:48Z","timestamp":1710465048000},"page":"1515-1524","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Simulation study on functional group\u2010modified Ni\u2010MOF<\/scp>\u201074 for CH4<\/sub><\/scp>\/N2<\/sub><\/scp> adsorption separation"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"http:\/\/orcid.org\/0009-0008-9269-368X","authenticated-orcid":false,"given":"Yueyang","family":"Zhang","sequence":"first","affiliation":[{"name":"Key Laboratory of Interface Science and Engineering in Advanced Materials Taiyuan University of Technology Taiyuan China"}]},{"given":"Gaofeng","family":"Hu","sequence":"additional","affiliation":[{"name":"Key Laboratory of Interface Science and Engineering in Advanced Materials Taiyuan University of Technology Taiyuan China"}]},{"given":"Xueting","family":"Gao","sequence":"additional","affiliation":[{"name":"College of Chemistry Taiyuan University of Technology Taiyuan China"}]},{"given":"Zhuxia","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Chemistry Taiyuan University of Technology Taiyuan China"}]},{"given":"Peng","family":"Cui","sequence":"additional","affiliation":[{"name":"GuiZhou University of Finance and Economics Guiyang China"}]}],"member":"311","published-online":{"date-parts":[[2024,3,14]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.scitotenv.2021.148211"},{"key":"e_1_2_8_3_1","first-page":"15","volume":"27","author":"Liu K. 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