{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T21:46:14Z","timestamp":1790804774646,"version":"4.1.0"},"reference-count":48,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2018,11,20]],"date-time":"2018-11-20T00:00:00Z","timestamp":1542672000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Shanghai Pujiang Program","award":["17PJ1403100"],"award-info":[{"award-number":["17PJ1403100"]}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21703137"],"award-info":[{"award-number":["21703137"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>To develop promising adsorbent candidates for adsorptive denitrogenation, we screened the adsorption of NO, NO2, and NH3 in 19 M-HKUST-1 (M = Be, Fe, Ni, Cr, Co, Cu, V, Zn, Mo, Mn, W, Sn, Ti, Cd, Mg, Sc, Ca, Sr, and Ba) systematically using first-principle calculations. Of these, four variants of M-HKUST-1 (M = Ni, Co, V, and Sc) yield more negative adsorption Gibbs free energy \u0394Gads than the original Cu-HKUST-1 for three adsorbates, suggesting stronger adsorbate binding. Ti-HKUST-1, Sc-HKUST-1, and Be-HKUST-1 are predicted to have the largest NO, NO2, and NH3 adsorption energies within the screened M-HKUST-1 series, respectively. With the one exception of NO2 dissociation on V-HKUST-1, dissociative adsorption of NO, NO2, and NH3 molecules on the other considered M-HKUST-1 is energetically less favorable than molecular adsorption thermodynamically. The barrier calculations show that the dissociation is difficult to occur on Cu-HKUST-1 kinetically due to the very large dissociation barrier. Electronic analysis is provided to explain the bond nature between the adsorbates and M-HKUST-1. Note that the isostructural substitution of Cu to the other metals is a major simplification of the system, representing the ideal situation; however, the present study provides interesting targets for experimental synthesis and testing.<\/jats:p>","DOI":"10.3390\/nano8110958","type":"journal-article","created":{"date-parts":[[2018,11,21]],"date-time":"2018-11-21T11:23:27Z","timestamp":1542799407000},"page":"958","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":28,"title":["A DFT Screening of M-HKUST-1 MOFs for Nitrogen-Containing Compounds Adsorption"],"prefix":"10.3390","volume":"8","author":[{"given":"Shibiao","family":"Zong","sequence":"first","affiliation":[{"name":"School of Material Engineering, Shanghai University of Engineering Science, 333 Longteng Road, Songjiang District, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yajing","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Material Engineering, Shanghai University of Engineering Science, 333 Longteng Road, Songjiang District, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Na","family":"Lu","sequence":"additional","affiliation":[{"name":"School of Material Engineering, Shanghai University of Engineering Science, 333 Longteng Road, Songjiang District, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pan","family":"Ma","sequence":"additional","affiliation":[{"name":"School of Material Engineering, Shanghai University of Engineering Science, 333 Longteng Road, Songjiang District, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianguo","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, P.O. Box 165, Taiyuan 030001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xue-Rong","family":"Shi","sequence":"additional","affiliation":[{"name":"School of Material Engineering, Shanghai University of Engineering Science, 333 Longteng Road, Songjiang District, Shanghai 201620, China"},{"name":"Institute of Physical Chemistry, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2018,11,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"4227","DOI":"10.1021\/acs.chemmater.7b00005","article-title":"Interaction of Acid Gases SO2 and NO2 with Coordinatively Unsaturated Metal Organic Frameworks: M-MOF-74 (M = Zn, Mg, Ni, Co)","volume":"29","author":"Tan","year":"2017","journal-title":"Chem. 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