{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,4]],"date-time":"2025-12-04T18:43:23Z","timestamp":1764873803555,"version":"3.46.0"},"reference-count":26,"publisher":"Wiley","issue":"23","license":[{"start":{"date-parts":[[2025,11,3]],"date-time":"2025-11-03T00:00:00Z","timestamp":1762128000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2025,11,28]]},"abstract":"<jats:p>\n                    Methanol synthesis typically occurs using syngas (CO, CO\n                    <jats:sub>2<\/jats:sub>\n                    , and H\n                    <jats:sub>2<\/jats:sub>\n                    ) over Cu\/ZnO\/Al\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    catalyst. However, this process involves a lot of ambiguities related to the nature of active site, the relative role of CO and CO\n                    <jats:sub>2<\/jats:sub>\n                    , the importance of metal\u2010support interaction and the true source of C in methanol. Motivated by these challenges, it is computationally studied UiO\u201068 supported N\u2010heterocyclic carbene\u2010based coinage metal hydrides (NHC\u2010M(I)\u2010H) as single\u2010atom catalysts for methanol synthesis, focusing specifically on CO hydrogenation as a simplified and efficient route. The study confirms that NHC\u2010Cu(I)\u2010H can catalyze methanol synthesis with CO as the only C source. Hence, it can eliminate CO\n                    <jats:sub>2<\/jats:sub>\n                    from the reaction mixture which will otherwise complicate product separation due to water formation. Moreover, methanol synthesis from CO is more hydrogen\u2010efficient and energy saving compared to that from CO\n                    <jats:sub>2<\/jats:sub>\n                    . The calculated activation barrier of methanol synthesis from CO over UiO\u201068 supported NHC\u2010Cu(I)\u2010H catalyst is lower than those reported for methanol synthesis from CO\n                    <jats:sub>2<\/jats:sub>\n                    over various Cu\u2010surfaces and nobel metal\u2010based catalysts. Overall, the study demonstrates that CO hydrogenation over UiO\u201068 supported NHC\u2010Cu(I)\u2010H is not only a viable and efficient route for methanol production but also provides an attractive alternative to traditional Cu\/ZnO\/Al\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    \u2010based systems.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202500531","type":"journal-article","created":{"date-parts":[[2025,11,4]],"date-time":"2025-11-04T00:35:40Z","timestamp":1762216540000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigating the Role of UiO\u201068 Supported N\u2010Heterocyclic Carbene\u2010Based Metal\u2010Hydrides for CO Hydrogenation to Methanol"],"prefix":"10.1002","volume":"26","author":[{"given":"Anjali","family":"Ganai","sequence":"first","affiliation":[{"name":"Department of Chemistry Visva\u2010Bharati University  Santiniketan 731235 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0109-6748","authenticated-orcid":false,"given":"Pranab","family":"Sarkar","sequence":"additional","affiliation":[{"name":"Department of Chemistry Visva\u2010Bharati University  Santiniketan 731235 India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,11,3]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1023\/A:1023555415577"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1006\/jcat.1996.0240"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acssuschemeng.1c04751"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/2016JD024863"},{"key":"e_1_2_8_6_1","first-page":"22","volume":"16","author":"Riedel K.","year":"2008","journal-title":"Water Atmosphere"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1080\/10916466.2018.1558248"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10562-012-0905-2"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/cs200055d"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.4c08821"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acssuschemeng.1c07980"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0DT00754D"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acssuschemeng.0c07682"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ces.2022.117654"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.4c00727"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsami.1c18885"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.2c03891"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.1c00460"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr8005153"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.0c02721"},{"volume-title":"Gaussian\u223c16 Revision C.01","year":"2016","author":"Frisch M. 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