{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T14:37:26Z","timestamp":1786977446232,"version":"build-2736575974"},"reference-count":56,"publisher":"Wiley","issue":"7","license":[{"start":{"date-parts":[[2025,1,28]],"date-time":"2025-01-28T00:00:00Z","timestamp":1738022400000},"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":[[2025,4]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Recently, Beller and coworkers reported a study on the reversible hydrogenation of CO\n                    <jats:sub>2<\/jats:sub>\n                    to formic acid using a Mn(I)\u2212PN\n                    <jats:sup>5<\/jats:sup>\n                    P complex. In this paper, we performed DFT calculations to understand the mechanism for this reversible reaction occurring on the Mn\u2212PN\n                    <jats:sup>5<\/jats:sup>\n                    P, Mn\u2212PN\n                    <jats:sup>3<\/jats:sup>\n                    P, and Mn\u2212PNP catalysts. Through investigating in detail two possible routes for CO\n                    <jats:sub>2<\/jats:sub>\n                    hydrogenation to formic acid, we noticed that the production of formic acid is not thermodynamically favorable. The CO\n                    <jats:sub>2<\/jats:sub>\n                    reversible hydrogenation actually takes place between CO\n                    <jats:sub>2<\/jats:sub>\n                    \/H\n                    <jats:sub>2<\/jats:sub>\n                    and formate rather than formic acid, although in the beginning of the process formic acid is used. By comparing three pincer ligands (PN\n                    <jats:sup>5<\/jats:sup>\n                    P, PN\n                    <jats:sup>3<\/jats:sup>\n                    P, and PNP), it can be found that the Mn\u2212PN\n                    <jats:sup>3<\/jats:sup>\n                    P and Mn\u2212PNP complexes are favorable for the dehydrogenation of formic acid, but relatively unfavorable for the hydrogenation of CO\n                    <jats:sub>2<\/jats:sub>\n                    . Only the PN\n                    <jats:sup>5<\/jats:sup>\n                    P ligand can balance the forward and reverse reactions, showing the best catalytic activity for CO\n                    <jats:sub>2<\/jats:sub>\n                    reversible hydrogenation to formic acid. Our computational results support the experimental work of Beller and coworkers and can explain the advantage of the PN\n                    <jats:sup>5<\/jats:sup>\n                    P ligand. This paper could be of benefit for promoting the application of the PN\n                    <jats:sup>5<\/jats:sup>\n                    P ligand in realizing the reversible H\n                    <jats:sub>2<\/jats:sub>\n                    storage\u2010release cycle.\n                  <\/jats:p>","DOI":"10.1002\/cphc.202400906","type":"journal-article","created":{"date-parts":[[2025,1,16]],"date-time":"2025-01-16T01:12:04Z","timestamp":1736989924000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Theoretical Study of the Reversible Hydrogenation of Carbon Dioxide to Formate on Mn\u2010Pincer Complexes"],"prefix":"10.1002","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-7346-8381","authenticated-orcid":false,"given":"Lihua","family":"Yao","sequence":"first","affiliation":[{"name":"State Key Laboratory of Materials-Oriented Chemical Engineering College of Chemical Engineering Nanjing Tech 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