{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T10:20:08Z","timestamp":1780050008359,"version":"3.53.1"},"reference-count":46,"publisher":"MDPI AG","issue":"22","license":[{"start":{"date-parts":[[2022,11,8]],"date-time":"2022-11-08T00:00:00Z","timestamp":1667865600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Fundamental Research Funds for the Central Universities","award":["21621039"],"award-info":[{"award-number":["21621039"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["202201010433"],"award-info":[{"award-number":["202201010433"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["2021M701413"],"award-info":[{"award-number":["2021M701413"]}]},{"name":"Guang Zhou Basic and Applied Basic Research Foundation","award":["21621039"],"award-info":[{"award-number":["21621039"]}]},{"name":"Guang Zhou Basic and Applied Basic Research Foundation","award":["202201010433"],"award-info":[{"award-number":["202201010433"]}]},{"name":"Guang Zhou Basic and Applied Basic Research Foundation","award":["2021M701413"],"award-info":[{"award-number":["2021M701413"]}]},{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["21621039"],"award-info":[{"award-number":["21621039"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["202201010433"],"award-info":[{"award-number":["202201010433"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["2021M701413"],"award-info":[{"award-number":["2021M701413"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Capturing formaldehydes (HCHO) from indoor air with porous adsorbents still faces challenges due to their low capacity and poor selectivity. Metal-organic frameworks (MOFs) with tunable pore properties were regarded as promising adsorbents for HCHO removal. However, the water presence in humid air heavily influences the formaldehyde capture performance due to the competition adsorption. To find suitable MOFs for formaldehyde capture and explore the relationship between MOFs structure and performance both in dry air and humid air, we performed grand canonical Monte Carlo (GCMC) molecular simulations to obtain working capacity and selectivity that evaluated the HCHO capture performance of MOFs without humidity. The results reveal that small pore size (~5 \u00c5) and moderate heat of adsorption (40\u201350 kJ\/mol) are favored for HCHO capture without water. It was found that the structure with a 3D cage instead of a 2D channel benefits the HCHO adsorption. Atoms in these high-performing MOFs should possess relatively small charges, and large Lennard-jones parameters were also preferred. Furthermore, it was indicated that Henry\u2019s constant (KH) can reflect the HCHO adsorption performance without humidity, in which the optimal range is 10\u22122\u2013101. Hence, Henry\u2019s constant selectivity of HCHO over water (SKH HCHO\/H2O) and HCHO over mixture components (H2O, N2, and O2) was obtained to screen MOFs at an 80% humidity condition. It was suggested that SKH for the mixture component overestimates the influence of N2 and O2, in which the top structures absorb a quantity of water in GCMC simulation, while SKH HCHO\/H2O can efficiently find high-performing MOFs for HCHO capture at humidity in low adsorption pressure. The ECATAT found in this work has 0.64 mol\/kg working capacity, and barely adsorbs water during 0\u20131 bar, which is the promising candidate MOF for HCHO capture.<\/jats:p>","DOI":"10.3390\/ijms232213672","type":"journal-article","created":{"date-parts":[[2022,11,8]],"date-time":"2022-11-08T08:52:56Z","timestamp":1667897576000},"page":"13672","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["In Silico Screening of Metal-Organic Frameworks for Formaldehyde Capture with and without Humidity by Molecular Simulation"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3920-3863","authenticated-orcid":false,"given":"Wei","family":"Li","sequence":"first","affiliation":[{"name":"Energy and Electricity Research Center, Jinan University, Zhuhai 519070, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tiangui","family":"Liang","sequence":"additional","affiliation":[{"name":"Energy and Electricity Research Center, Jinan University, Zhuhai 519070, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuanchuang","family":"Lin","sequence":"additional","affiliation":[{"name":"Energy and Electricity Research Center, Jinan University, Zhuhai 519070, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weixiong","family":"Wu","sequence":"additional","affiliation":[{"name":"Energy and Electricity Research Center, Jinan University, Zhuhai 519070, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3552-3250","authenticated-orcid":false,"given":"Song","family":"Li","sequence":"additional","affiliation":[{"name":"School of Energy and Power Engineering, Huazhong University of Science and Technology, Wuhan 430074, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,8]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"287","DOI":"10.1046\/j.1365-2222.2002.01301.x","article-title":"Effect of formaldehyde on the expression of adhesion molecules in nasal microvascular endothelial cells: The role of formaldehyde in the pathogenesis of sick building syndrome","volume":"32","author":"Kim","year":"2002","journal-title":"Clin. 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