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An MSR network is mapped out, including several reaction pathways. The main pathway proposed is CH3OH + OH \u2192 CH3O \u2192 CH2O \u2192 CH2O + OH \u2192 CH2OOH \u2192 CHOOH \u2192 COOH \u2192 COOH + OH \u2192 CO2 + H2O. The adsorption strengths of CH3OH, CH2O, CHOOH, H2O and CO2 are relatively weak, while other intermediates are strongly adsorbed on Pt3Sn(111). H2O decomposition to OH is the rate-determining step on Pt3Sn(111). The promotion effect of the OH group is remarkable on the conversions of CH3OH, CH2O and trans-COOH. In particular, the activation barriers of the O\u2013H bond cleavage (e.g., CH3OH \u2192 CH3O and trans-COOH \u2192 CO2) decrease substantially by ~1 eV because of the involvement of OH. Compared with the case of MSR on Pt(111), the generation of OH from H2O decomposition is more competitive on Pt3Sn(111), and the presence of abundant OH facilitates the combination of CO with OH to generate COOH, which accounts for the improved CO tolerance of the PtSn alloy over pure Pt.<\/jats:p>","DOI":"10.3390\/nano14030318","type":"journal-article","created":{"date-parts":[[2024,2,5]],"date-time":"2024-02-05T08:41:43Z","timestamp":1707122503000},"page":"318","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Density Functional Theory Study of Methanol Steam Reforming on Pt3Sn(111) and the Promotion Effect of a Surface Hydroxy Group"],"prefix":"10.3390","volume":"14","author":[{"given":"Ping","family":"He","sequence":"first","affiliation":[{"name":"College of Science, China University of Petroleum (East China), Qingdao 266580, China"},{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Houyu","family":"Zhu","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qianyao","family":"Sun","sequence":"additional","affiliation":[{"name":"SINOPEC Dalian Research Institute of Petroleum and Petrochemicals Co., Ltd., Dalian 116045, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ming","family":"Li","sequence":"additional","affiliation":[{"name":"SINOPEC Dalian Research Institute of Petroleum and Petrochemicals Co., Ltd., Dalian 116045, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dongyuan","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rui","family":"Li","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7553-7131","authenticated-orcid":false,"given":"Xiaoqing","family":"Lu","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wen","family":"Zhao","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuhua","family":"Chi","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9206-7760","authenticated-orcid":false,"given":"Hao","family":"Ren","sequence":"additional","affiliation":[{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenyue","family":"Guo","sequence":"additional","affiliation":[{"name":"College of Science, China University of Petroleum (East China), Qingdao 266580, China"},{"name":"School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,2,5]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3992","DOI":"10.1021\/cr050198b","article-title":"Methanol Steam Reforming for Hydrogen Production","volume":"107","author":"Palo","year":"2007","journal-title":"Chem. 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