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Here, we investigated the reaction mechanism using density functional calculations, mean-field microkinetic modeling (MF-MKM), and kinetic Monte Carlo (kMC) simulations. To overcome the over-underestimation of CO2 selectivity by log-kMC, an ads-kMC algorithm is proposed in which the adsorption\/desorption rate constants were reduced under certain requirements and the diffusion process was treated by redistributing surface species each time an event occured. The simulations show that the dominant pathway to CO2 at low temperatures is CH3OH \u2192 CH3O \u2192 CH2O \u2192 H2COOH \u2192 H2COO \u2192 HCOO \u2192 CO2. The ads-kMC predicted OH coverage is 2\u20133 times that of MF-MKM, while they produce similar coverage for other species. Analyses indicate that surface OH promotes the dehydrogenation of CH3OH, CH3O, and H2COOH significantly and plays a key role in the MSR process. The dissociation of water\/methanol is the most important rate-limiting\/rate-inhibiting step. The CO2 selectivity obtained by the two methods is close to each other and consistent with the experimental trend with temperature. Generally, the ads-kMC results agree with the MF-MKM ones, supporting the previous finding that kMC and MF-MKM predict similar results if the diffusion is very fast and adsorbate interactions are neglected. The present study sheds light on the MSR process on PdZn alloys, and the proposed scheme to overcome the stiff problems in kMC simulations is worthy of being extended to other systems.<\/jats:p>","DOI":"10.1063\/5.0206139","type":"journal-article","created":{"date-parts":[[2024,7,9]],"date-time":"2024-07-09T12:15:40Z","timestamp":1720527340000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Comparative simulations of methanol steam reforming on PdZn alloy using kinetic Monte Carlo and mean-field microkinetic model"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-5260-8130","authenticated-orcid":false,"given":"Yongjie","family":"Jiang","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 1 , Nanjing 210023, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7818-8811","authenticated-orcid":false,"given":"Yucheng","family":"Huang","sequence":"additional","affiliation":[{"name":"College of Chemistry and Material Science, Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Normal University 2 , Wuhu 241000, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hui","family":"Guo","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 1 , Nanjing 210023, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0002-1070-3028","authenticated-orcid":false,"given":"Hong","family":"Zhu","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 1 , Nanjing 210023, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5444-776X","authenticated-orcid":false,"given":"Zhao-Xu","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 1 , Nanjing 210023, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,7,9]]},"reference":[{"key":"2024070912124796100_c1","doi-asserted-by":"publisher","first-page":"64","DOI":"10.1016\/j.jcat.2008.04.018","article-title":"Stability of bimetallic Pd\u2013Zn catalysts for the steam reforming of methanol","volume":"257","year":"2008","journal-title":"J.\u00a0Catal."},{"key":"2024070912124796100_c2","doi-asserted-by":"publisher","first-page":"187","DOI":"10.1016\/s0378-7753(96)02617-1","article-title":"An investigation of hydrogen storage methods for fuel cell operation with man-portable equipment","volume":"65","year":"1997","journal-title":"J.\u00a0Power Sources"},{"key":"2024070912124796100_c3","doi-asserted-by":"publisher","first-page":"649","DOI":"10.1038\/23220","article-title":"A direct-methane fuel cell with a ceria-based anode","volume":"400","year":"1999","journal-title":"Nature"},{"key":"2024070912124796100_c4","doi-asserted-by":"publisher","first-page":"1160","DOI":"10.1016\/j.ijhydene.2009.11.036","article-title":"Hydrogen production by methane decomposition: A review","volume":"35","year":"2010","journal-title":"Int. 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