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In this work, density functional theory calculations were carried out to investigate the microscopic mechanism of the reaction. The results show that Cd doping effectively promotes the generation of oxygen vacancies, which significantly activate the CO2 with stable adsorption configurations. Compared with CO2, gaseous H2 adsorption is more difficult, and it is mainly dissociated and adsorbed on the surface as [HCd\u2013HO]* or [HZr\u2013HO]* compact ion pairs, with [HCd\u2013HO]* having the lower energy barrier. The reaction pathways of CO2 to methanol has been investigated, revealing the formate path as the dominated pathway via HCOO* to H2COO* and to H3CO*. The hydrogen anions, HCd* and HZr*, significantly reduce the energy barriers of the reaction.<\/jats:p>","DOI":"10.1063\/5.0177849","type":"journal-article","created":{"date-parts":[[2023,12,4]],"date-time":"2023-12-04T11:17:18Z","timestamp":1701688638000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["First-principles study of CO2 hydrogenation on Cd-doped ZrO2: Insights into the heterolytic dissociation of H2"],"prefix":"10.1063","volume":"159","author":[{"given":"Yabing","family":"Zeng","sequence":"first","affiliation":[{"name":"State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University 1 , Fuzhou 350108, Fujian, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jie","family":"Yu","sequence":"additional","affiliation":[{"name":"College of Life Sciences, Fujian Agricultural and Forestry University 2 , Fuzhou 350002, Fujian, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9865-5141","authenticated-orcid":false,"given":"Yi","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University 1 , Fuzhou 350108, Fujian, China"},{"name":"Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University 3 , Xiamen 361005, Fujian, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3475-0937","authenticated-orcid":false,"given":"Yongfan","family":"Zhang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University 1 , Fuzhou 350108, Fujian, China"},{"name":"Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University 3 , Xiamen 361005, Fujian, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5046-4765","authenticated-orcid":false,"given":"Wei","family":"Lin","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University 1 , Fuzhou 350108, Fujian, China"},{"name":"Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University 3 , Xiamen 361005, Fujian, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2023,12,4]]},"reference":[{"key":"2023120411170412600_c1","doi-asserted-by":"publisher","first-page":"490","DOI":"10.1039\/d2gc02900f","article-title":"Addressing the CO2 challenge through thermocatalytic hydrogenation to carbon monoxide, methanol and methane","volume":"25","year":"2023","journal-title":"Green Chem."},{"key":"2023120411170412600_c2","doi-asserted-by":"publisher","first-page":"2","DOI":"10.1016\/j.cattod.2006.02.029","article-title":"Global challenges and strategies for control, conversion and utilization of CO2 for sustainable development involving energy, catalysis, adsorption and chemical processing","volume":"115","year":"2006","journal-title":"Catal. 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