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For the computational investigation, a verified structural model containing methyl groups in place of the experimental isopropyl groups was used. Three catalytic conversions involving hydrogenation of CO<jats:sub>2<\/jats:sub> into formic acid (HCOOH), HCOOH into formaldehyde and methanol were studied in different solvent medium. Our modelled complex appears to be a viable base\u2010free catalyst for the conversion of CO<jats:sub>2<\/jats:sub> into HCOOH and HCOOH into H<jats:sub>2<\/jats:sub>CO, based on the free energy profiles, which show apparent activation energy barriers of 16.28\u2005kcal\/mol and 23.63\u2005kcal\/mol for the CO<jats:sub>2<\/jats:sub> to HCOOH and HCOOH to H<jats:sub>2<\/jats:sub>CO conversion, respectively. However, the computed results show that, due to the huge energy span of H<jats:sub>2<\/jats:sub>CO to CH<jats:sub>3<\/jats:sub>OH conversion, complete hydrogenation of CO<jats:sub>2<\/jats:sub> into methanol could not occur under moderate conditions. Morpholine co\u2010catalyst, which can lower the hydrogenation barrier by taking part in a simultaneous H\u2010atom donation\u2010acceptance process, could have assisted in completing this step.<\/jats:p>","DOI":"10.1002\/cphc.202400425","type":"journal-article","created":{"date-parts":[[2024,5,17]],"date-time":"2024-05-17T11:19:46Z","timestamp":1715944786000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["First\u2010Principles Insights into the Mechanism of CO<sub>2<\/sub> Hydrogenation Reactions by Fe\u2010PNP Pincer Complex"],"prefix":"10.1002","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2954-2757","authenticated-orcid":false,"given":"Sourav","family":"Ghoshal","sequence":"first","affiliation":[{"name":"Department of Chemistry Visva-Bharati University  Santiniketan 731235"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0109-6748","authenticated-orcid":false,"given":"Pranab","family":"Sarkar","sequence":"additional","affiliation":[{"name":"Department of Chemistry Visva-Bharati University  Santiniketan 731235"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,6,27]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr068357u"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1cs15008a"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr300463y"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201102010"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00435"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1039\/c2ee21586a"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cattod.2009.07.075"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/jctb.4229"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cattod.2013.11.037"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3CP01866K"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.3c05794"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2CY00798C"},{"key":"e_1_2_9_13_1","first-page":"100","volume":"423","author":"Kim S. 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