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Development of low temperature methanol catalysts of high activity and selectivity is of particularly importance for conversion of CO<jats:sub>2<\/jats:sub> to methanol. In the present paper CO<jats:sub>2<\/jats:sub> hydrogenation to methanol on Znx@TiO<jats:sub>2<\/jats:sub>(110) (x=0\u20132) was explored using density functional calculations and microkinetic simulations. The reaction mechanisms on the three model systems were determined and it is shown that Zn2@TiO<jats:sub>2<\/jats:sub>(110) is the most active. The most favorable pathway on Zn2@TiO<jats:sub>2<\/jats:sub>(110) is identified and CO<jats:sub>2<\/jats:sub>+H to HCOO is found to be the rate\u2010controlling step. It is demonstrated that there is a linear relation (named AEB relation) between the adsorption energies of the initial states and the barriers for the controlling step on the 18 systems studied. Calculations on strained surfaces show that the AEB relation exists within \u00b11\u2009% strain. Sr2@TiO<jats:sub>2<\/jats:sub>(110) and \u22121\u2009% strained CaZn and ZnCu doped TiO<jats:sub>2<\/jats:sub>(110) are potential good low temperature catalysts and deserve experimental testing.<\/jats:p>","DOI":"10.1002\/cphc.202300608","type":"journal-article","created":{"date-parts":[[2024,3,24]],"date-time":"2024-03-24T23:29:22Z","timestamp":1711322962000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["CO<sub>2<\/sub> Hydrogenation to CH<sub>3<\/sub>OH on Metal\u2010Doped TiO<sub>2<\/sub>(110): Mechanisms, Strain Effect and a New Thermodynamic\u2010Kinetic Relation"],"prefix":"10.1002","volume":"25","author":[{"given":"Huili","family":"Lu","sequence":"first","affiliation":[{"name":"Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering Nanjing University  Nanjing 210023 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Deshuai","family":"Yang","sequence":"additional","affiliation":[{"name":"Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering Nanjing University  Nanjing 210023 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5444-776X","authenticated-orcid":false,"given":"Zhao\u2010Xu","family":"Chen","sequence":"additional","affiliation":[{"name":"Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering Nanjing University  Nanjing 210023 China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,4,18]]},"reference":[{"key":"e_1_2_10_1_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11270-022-05581-1"},{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr4002758"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/c3ee00056g"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/c001514h"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1253057"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201500123"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cattod.2009.07.075"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/ie020979s"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apcatb.2017.05.089"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.9b06947"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b05791"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0926-860X(97)00221-4"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2015.12.019"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.8b04821"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1GC01761F"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1872-2067(21)63907-4"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8CY00997J"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5EE02657A"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2022.06.026"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.6b05129"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1RA00251A"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0099191"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/natrevmats.2017.59"},{"key":"e_1_2_10_24_1","unstructured":"\u00a0"},{"key":"e_1_2_10_25_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.47.558"},{"key":"e_1_2_10_26_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169"},{"key":"e_1_2_10_27_2","doi-asserted-by":"publisher","DOI":"10.1016\/0927-0256(96)00008-0"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"e_1_2_10_29_1","unstructured":"\u00a0"},{"key":"e_1_2_10_30_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953"},{"key":"e_1_2_10_31_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.59.1758"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/cs501900q"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20495"},{"key":"e_1_2_10_34_1","unstructured":"I.\u2005A.\u2005W. 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