{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,23]],"date-time":"2025-10-23T17:01:23Z","timestamp":1761238883003,"version":"3.37.3"},"reference-count":61,"publisher":"Royal Society of Chemistry (RSC)","issue":"25","license":[{"start":{"date-parts":[[2022,6,1]],"date-time":"2022-06-01T00:00:00Z","timestamp":1654041600000},"content-version":"am","delay-in-days":516,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","award":["CEECIND\/03631\/2017","DL 57\/2016\/CP1346\/0019","SFRH\/BSAB\/127789\/2016","UIDB\/50006\/2020"],"award-info":[{"award-number":["CEECIND\/03631\/2017","DL 57\/2016\/CP1346\/0019","SFRH\/BSAB\/127789\/2016","UIDB\/50006\/2020"]}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<p>CO oxidation by molecular and atomic oxygen on silver\u2013gold microfacets (red spheres stand for oxygen atoms, while black spheres stand for carbon).<\/p>","DOI":"10.1039\/d1cp00729g","type":"journal-article","created":{"date-parts":[[2021,6,2]],"date-time":"2021-06-02T15:46:08Z","timestamp":1622648768000},"page":"14037-14050","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces"],"prefix":"10.1039","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3744-3249","authenticated-orcid":false,"given":"Jose L. C.","family":"Faj\u00edn","sequence":"first","affiliation":[{"name":"LAQV@REQUIMTE"},{"name":"Departamento de Qu\u00edmica e Bioqu\u00edmica"},{"name":"Faculdade de Ci\u00eancias"},{"name":"Universidade do Porto"},{"name":"4169-007 Porto"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7039-4533","authenticated-orcid":false,"given":"Ana S.","family":"Moura","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE"},{"name":"Departamento de Qu\u00edmica e Bioqu\u00edmica"},{"name":"Faculdade de Ci\u00eancias"},{"name":"Universidade do Porto"},{"name":"4169-007 Porto"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3375-8670","authenticated-orcid":false,"given":"M. Nat\u00e1lia D. S.","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE"},{"name":"Departamento de Qu\u00edmica e Bioqu\u00edmica"},{"name":"Faculdade de Ci\u00eancias"},{"name":"Universidade do Porto"},{"name":"4169-007 Porto"}]}],"member":"292","published-online":{"date-parts":[[2021]]},"reference":[{"key":"D1CP00729G-(cit1)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"344","DOI":"10.1016\/S0378-7753(01)01019-9","volume":"106","author":"Handley","year":"2002","journal-title":"J. Power Sources"},{"key":"D1CP00729G-(cit2)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/S1369-7021(08)70254-2","volume":"11","author":"Sealy","year":"2008","journal-title":"Mater. Today"},{"key":"D1CP00729G-(cit3)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"12986","DOI":"10.1021\/es301110e","volume":"46","author":"Alonso","year":"2012","journal-title":"Environ. Sci. Technol."},{"key":"D1CP00729G-(cit4)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1805","DOI":"10.1016\/j.enpol.2009.01.019","volume":"37","author":"Yang","year":"2009","journal-title":"Energy Policy"},{"key":"D1CP00729G-(cit5)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"47","DOI":"10.3390\/catal7020047","volume":"7","author":"Moura","year":"2017","journal-title":"Catalysts"},{"key":"D1CP00729G-(cit6)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"4094","DOI":"10.1021\/cr2000114","volume":"112","author":"Mattos","year":"2012","journal-title":"Chem. Rev."},{"key":"D1CP00729G-(cit7)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7994","DOI":"10.1039\/c2cs35201j","volume":"41","author":"Wei","year":"2012","journal-title":"Chem. Soc. Rev."},{"key":"D1CP00729G-(cit8)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1016\/0021-9517(89)90034-1","volume":"115","author":"Haruta","year":"1989","journal-title":"J. Catal."},{"key":"D1CP00729G-(cit9)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"278","DOI":"10.1126\/science.1184203","volume":"327","author":"Christensen","year":"2010","journal-title":"Science"},{"key":"D1CP00729G-(cit10)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1016\/j.matchemphys.2005.12.009","volume":"100","author":"Qian","year":"2006","journal-title":"Mater. Chem. Phys."},{"key":"D1CP00729G-(cit11)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3171","DOI":"10.1021\/jp065440c","volume":"111","author":"Matsuoka","year":"2007","journal-title":"J. Phys. Chem. C"},{"key":"D1CP00729G-(cit12)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"484","DOI":"10.1016\/j.jpowsour.2005.10.101","volume":"159","author":"Kim","year":"2006","journal-title":"J. Power Sources"},{"key":"D1CP00729G-(cit13)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/j.jpowsour.2004.09.012","volume":"142","author":"Suh","year":"2005","journal-title":"J. Power Sources"},{"key":"D1CP00729G-(cit14)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"683","DOI":"10.1016\/j.cej.2012.07.037","volume":"207\u2013208","author":"Potemkin","year":"2012","journal-title":"Chem. Eng. J."},{"key":"D1CP00729G-(cit15)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1038\/nmat2156","volume":"7","author":"Alayoglu","year":"2008","journal-title":"Nat. Mater."},{"key":"D1CP00729G-(cit16)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"280","DOI":"10.1016\/j.cattod.2008.06.027","volume":"139","author":"Park","year":"2009","journal-title":"Catal. Today"},{"key":"D1CP00729G-(cit17)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7418","DOI":"10.1021\/ja101108w","volume":"132","author":"Nilekar","year":"2010","journal-title":"J. Am. Chem. Soc."},{"key":"D1CP00729G-(cit18)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1016\/j.jcat.2003.08.015","volume":"222","author":"Schubert","year":"2004","journal-title":"J. Catal."},{"key":"D1CP00729G-(cit19)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"584","DOI":"10.1038\/nchem.2494","volume":"8","author":"Saavedra","year":"2016","journal-title":"Nat. Chem."},{"key":"D1CP00729G-(cit20)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/j.jcat.2013.06.021","volume":"307","author":"Saavedra","year":"2013","journal-title":"J. Catal."},{"key":"D1CP00729G-(cit21)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1","DOI":"10.9767\/bcrec.6.1.191.1-14","volume":"6","author":"Mishra","year":"2011","journal-title":"Bull. Chem. React. Eng. Catal."},{"key":"D1CP00729G-(cit22)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/j.jcat.2012.12.027","volume":"300","author":"Shodiya","year":"2013","journal-title":"J. Catal."},{"key":"D1CP00729G-(cit23)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3743","DOI":"10.1016\/j.ijhydene.2009.03.015","volume":"34","author":"Tu","year":"2009","journal-title":"Int. J. Hydrogen Energy"},{"key":"D1CP00729G-(cit24)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1016\/j.jcat.2009.04.003","volume":"264","author":"Wang","year":"2009","journal-title":"J. Catal."},{"key":"D1CP00729G-(cit25)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3015","DOI":"10.1038\/srep03015","volume":"3","author":"Li","year":"2013","journal-title":"Sci. Rep."},{"key":"D1CP00729G-(cit26)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"775","DOI":"10.1038\/nmat3391","volume":"11","author":"Fujita","year":"2012","journal-title":"Nat. Mater."},{"key":"D1CP00729G-(cit27)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1016\/j.molcata.2013.10.025","volume":"382","author":"Kou","year":"2014","journal-title":"J. Mol. Catal. A: Chem."},{"key":"D1CP00729G-(cit28)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"235503","DOI":"10.1063\/1.5017959","volume":"122","author":"Hoppe","year":"2017","journal-title":"J. Appl. Phys."},{"key":"D1CP00729G-(cit29)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1126\/science.1183591","volume":"327","author":"Wittstock","year":"2010","journal-title":"Science"},{"key":"D1CP00729G-(cit30)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1002\/cctc.201100297","volume":"4","author":"Wang","year":"2012","journal-title":"ChemCatChem"},{"key":"D1CP00729G-(cit31)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5593","DOI":"10.1021\/jp808185v","volume":"113","author":"Wittstock","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"D1CP00729G-(cit32)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"8403","DOI":"10.1039\/C1CC12166A","volume":"47","author":"Faj\u00edn","year":"2011","journal-title":"Chem. Commun."},{"key":"D1CP00729G-(cit33)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5204","DOI":"10.1021\/acscatal.9b00682","volume":"9","author":"Dononelli","year":"2019","journal-title":"ACS Catal."},{"key":"D1CP00729G-(cit34)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"182","DOI":"10.3389\/fchem.2019.00182","volume":"7","author":"Quesne","year":"2019","journal-title":"Front. Chem."},{"key":"D1CP00729G-(cit35)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"15007","DOI":"10.1038\/npjcompumats.2015.7","volume":"1","author":"Chen","year":"2015","journal-title":"npj Comput. Mater."},{"key":"D1CP00729G-(cit36)\/*[position()=1]","unstructured":"Fuel cells. U.S. Department of Energy; Office of Energy Efficiency & Renewable Energy. Access on 14th October 2020.  http:\/\/energy.gov\/eere\/fuelcells\/fuel-cells"},{"key":"D1CP00729G-(cit37)\/*[position()=1]","unstructured":"High performance computing. Shaping Europe's digital future. European Commission. Access on 14th October 2020.  https:\/\/ec.europa.eu\/digital-single-market\/en\/high-performance-computing"},{"key":"D1CP00729G-(cit38)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1016\/j.jcat.2015.10.029","volume":"333","author":"Prats","year":"2016","journal-title":"J. Catal."},{"key":"D1CP00729G-(cit39)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1016\/j.jcat.2016.07.013","volume":"342","author":"Prats","year":"2016","journal-title":"J. Catal."},{"key":"D1CP00729G-(cit40)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5191","DOI":"10.1021\/acscatal.6b01344","volume":"6","author":"Lorenzi","year":"2016","journal-title":"ACS Catal."},{"key":"D1CP00729G-(cit41)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP00729G-(cit42)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/0927-0256(96)00008-0","volume":"6","author":"Kresse","year":"1996","journal-title":"Comput. Mater. Sci."},{"key":"D1CP00729G-(cit43)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP00729G-(cit44)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"6671","DOI":"10.1103\/PhysRevB.46.6671","volume":"46","author":"Perdew","year":"1992","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP00729G-(cit45)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"D1CP00729G-(cit46)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"224702","DOI":"10.1063\/1.3149851","volume":"130","author":"Faj\u00edn","year":"2009","journal-title":"J. Chem. Phys."},{"key":"D1CP00729G-(cit47)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","volume":"50","author":"Bl\u00f6chl","year":"1994","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP00729G-(cit48)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP00729G-(cit49)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"5188","DOI":"10.1103\/PhysRevB.13.5188","volume":"13","author":"Monkhorst","year":"1976","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP00729G-(cit50)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"7010","DOI":"10.1063\/1.480097","volume":"111","author":"Henkelman","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D1CP00729G-(cit51)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1142\/9789812839664_0016","volume-title":"Classical and quantum dynamics in condensed phase simulations","author":"J\u00f3nsson","year":"1998","unstructured":"H. J\u00f3nsson  ,  G.Mills  and  K. W.Jacobsen , in  Classical and quantum dynamics in condensed phase simulations , ed.  B. J. Berne ,  G. Ciccotti  and  D. F. Coker ,  World Scientific ,  Singapore ,  1998 ;  p. 385"},{"key":"D1CP00729G-(cit52)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"9978","DOI":"10.1063\/1.1323224","volume":"113","author":"Henkelman","year":"2000","journal-title":"J. Chem. Phys."},{"key":"D1CP00729G-(cit53)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2010","DOI":"10.1039\/c2cy20261a","volume":"2","author":"Sabbe","year":"2012","journal-title":"Catal. Sci. Technol."},{"key":"D1CP00729G-(cit54)\/*[position()=1]","volume-title":"Modelling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System","author":"Reuter","year":"2013","unstructured":"K. Reuter  , in  Modelling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System , ed.  O. Deutschmann ,  Wiley-VCH ,  Weinheim, Germany ,  2013"},{"key":"D1CP00729G-(cit55)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"204711","DOI":"10.1063\/1.2741556","volume":"126","author":"Temel","year":"2007","journal-title":"J. Chem. Phys."},{"key":"D1CP00729G-(cit56)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"2138","DOI":"10.1016\/j.cpc.2014.04.003","volume":"185","author":"Hoffmann","year":"2014","journal-title":"Comput. Phys. Commun."},{"key":"D1CP00729G-(cit57)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"045433","DOI":"10.1103\/PhysRevB.73.045433","volume":"73","author":"Reuter","year":"2006","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D1CP00729G-(cit58)\/*[position()=1]","first-page":"193","volume-title":"Chemical Kinetics","author":"Laidler","year":"1987","unstructured":"K. J. Laidler  ,  Chemical Kinetics ,  Harper Collins ,  New York , 3rd edn,  1987 ,  p. 193"},{"key":"D1CP00729G-(cit59)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"778","DOI":"10.1016\/j.jcat.2016.08.012","volume":"344","author":"Wang","year":"2016","journal-title":"J. Catal."},{"key":"D1CP00729G-(cit60)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"14536","DOI":"10.1021\/jp0512154","volume":"109","author":"Nakagoe","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"D1CP00729G-(cit61)\/*[position()=1]","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1142\/S0218625X03004603","volume":"10","author":"Burghaus","year":"2003","journal-title":"Surf. Rev. Lett."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2021\/CP\/D1CP00729G","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,18]],"date-time":"2024-04-18T02:42:32Z","timestamp":1713408152000},"score":1,"resource":{"primary":{"URL":"https:\/\/xlink.rsc.org\/?DOI=D1CP00729G"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021]]},"references-count":61,"journal-issue":{"issue":"25","published-print":{"date-parts":[[2021,6,30]]}},"URL":"https:\/\/doi.org\/10.1039\/d1cp00729g","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"type":"print","value":"1463-9076"},{"type":"electronic","value":"1463-9084"}],"subject":[],"published":{"date-parts":[[2021]]},"assertion":[{"value":"This document is Similarity Check deposited","name":"similarity_check","explanation":{"URL":"https:\/\/www.crossref.org\/services\/similarity-check\/"},"group":{"name":"similarity_check","label":"SIMILARITY CHECK"}},{"value":"Supplementary Information","URL":"https:\/\/doi.org\/10.1039\/D1CP00729G","name":"related_data","group":{"name":"related_data","label":"RELATED DATA"}},{"value":"Jose L. C. Faj\u00edn (ORCID)","URL":"http:\/\/orcid.org\/0000-0002-3744-3249","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Ana S. Moura (ORCID)","URL":"http:\/\/orcid.org\/0000-0001-7039-4533","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Ana S. Moura (ResearcherID)","URL":"http:\/\/www.researcherid.com\/rid\/V-3967-2017","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"M. Nat\u00e1lia D. S. Cordeiro (ORCID)","URL":"http:\/\/orcid.org\/0000-0003-3375-8670","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"M. Nat\u00e1lia D. S. Cordeiro (ResearcherID)","URL":"http:\/\/www.researcherid.com\/rid\/A-7413-2012","name":"identifier","group":{"name":"author_identifiers","label":"IDENTIFIERS"}},{"value":"Single-blind","order":2,"name":"peer_review_method","group":{"name":"peer_review_method","label":"PEER REVIEW METHOD"}},{"value":"Received 17 February 2021; Accepted 1 June 2021;  Accepted Manuscript published 1 June 2021;  Advance Article published 21 June 2021;  Version of Record published 30 June 2021","order":1,"name":"history","group":{"name":"publication_history","label":"PUBLICATION HISTORY"}}]}}