{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T22:22:49Z","timestamp":1782944569365,"version":"3.54.5"},"reference-count":54,"publisher":"Royal Society of Chemistry (RSC)","issue":"24","license":[{"start":{"date-parts":[[2025,5,27]],"date-time":"2025-05-27T00:00:00Z","timestamp":1748304000000},"content-version":"vor","delay-in-days":146,"URL":"http:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/X035859"],"award-info":[{"award-number":["EP\/X035859"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["MR\/T018372\/1"],"award-info":[{"award-number":["MR\/T018372\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014013","name":"UK Research and Innovation","doi-asserted-by":"publisher","award":["MR\/Y034279\/1"],"award-info":[{"award-number":["MR\/Y034279\/1"]}],"id":[{"id":"10.13039\/100014013","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100008530","name":"European Regional Development Fund","doi-asserted-by":"publisher","award":["N\/A"],"award-info":[{"award-number":["N\/A"]}],"id":[{"id":"10.13039\/501100008530","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>The methanol-to-hydrocarbons (MTH) reaction on zeolites is vital for the production of higher-order hydrocarbons. The reaction mechanism for the initial steps in MTH has been investigated using electronic structure simulations and pathways compared.<\/jats:p>","DOI":"10.1039\/d5cp00256g","type":"journal-article","created":{"date-parts":[[2025,5,27]],"date-time":"2025-05-27T03:00:46Z","timestamp":1748314846000},"page":"12996-13010","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["A computational study of the formation of surface methoxy species in H-SSZ-13 and H-SAPO-34 frameworks"],"prefix":"10.1039","volume":"27","author":[{"given":"Gabriel","family":"Bramley","sequence":"first","affiliation":[{"name":"Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Oscar","family":"van Vuren","sequence":"additional","affiliation":[{"name":"Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2277-415X","authenticated-orcid":false,"given":"Andrew J.","family":"Logsdail","sequence":"additional","affiliation":[{"name":"Cardiff Catalysis Institute, School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2025]]},"reference":[{"key":"D5CP00256G\/cit1\/1","doi-asserted-by":"crossref","first-page":"1922","DOI":"10.1021\/acscatal.5b00007","volume":"5","author":"Tian","year":"2015","journal-title":"ACS Catal."},{"key":"D5CP00256G\/cit2\/1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1186\/2192-0567-2-3","volume":"2","author":"Dahmen","year":"2012","journal-title":"Energy Sustainability Soc."},{"key":"D5CP00256G\/cit3\/1","doi-asserted-by":"crossref","first-page":"106776","DOI":"10.1016\/j.fuproc.2021.106776","volume":"216","author":"Hennig","year":"2021","journal-title":"Fuel Process. Technol."},{"key":"D5CP00256G\/cit4\/1","doi-asserted-by":"crossref","first-page":"21437","DOI":"10.1039\/D1CP02551A","volume":"23","author":"Omojola","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP00256G\/cit5\/1","doi-asserted-by":"crossref","first-page":"19876","DOI":"10.1002\/ange.202007609","volume":"132","author":"Ferri","year":"2020","journal-title":"Angew. Chem."},{"key":"D5CP00256G\/cit6\/1","doi-asserted-by":"crossref","first-page":"1222","DOI":"10.1021\/acscatal.0c04011","volume":"11","author":"Shi","year":"2021","journal-title":"ACS Catal."},{"key":"D5CP00256G\/cit7\/1","doi-asserted-by":"crossref","first-page":"117424","DOI":"10.1016\/j.ces.2022.117424","volume":"251","author":"Omojola","year":"2022","journal-title":"Chem. Eng. Sci."},{"key":"D5CP00256G\/cit8\/1","doi-asserted-by":"crossref","first-page":"2289","DOI":"10.1039\/D1CY02361F","volume":"12","author":"Minova","year":"2022","journal-title":"Catal. Sci. Technol."},{"key":"D5CP00256G\/cit9\/1","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1021\/acscentsci.1c00005","volume":"7","author":"Wu","year":"2021","journal-title":"ACS Cent. Sci."},{"key":"D5CP00256G\/cit10\/1","doi-asserted-by":"crossref","first-page":"2415","DOI":"10.1016\/j.chempr.2021.05.023","volume":"7","author":"Sun","year":"2021","journal-title":"Chem"},{"key":"D5CP00256G\/cit11\/1","doi-asserted-by":"crossref","first-page":"17634","DOI":"10.1039\/D1CP02535J","volume":"23","author":"Nastase","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP00256G\/cit12\/1","doi-asserted-by":"crossref","first-page":"6564","DOI":"10.1021\/acscatal.9b01820","volume":"9","author":"Minova","year":"2019","journal-title":"ACS Catal."},{"key":"D5CP00256G\/cit13\/1","doi-asserted-by":"crossref","first-page":"2088","DOI":"10.1039\/D0CP05392A","volume":"23","author":"Nastase","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP00256G\/cit14\/1","doi-asserted-by":"crossref","first-page":"5817","DOI":"10.1002\/ange.201511678","volume":"128","author":"Liu","year":"2016","journal-title":"Angew. Chem."},{"key":"D5CP00256G\/cit15\/1","doi-asserted-by":"crossref","first-page":"15840","DOI":"10.1002\/anie.201608643","volume":"55","author":"Chowdhury","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"key":"D5CP00256G\/cit16\/1","doi-asserted-by":"crossref","first-page":"9039","DOI":"10.1002\/anie.201703902","volume":"56","author":"Wu","year":"2017","journal-title":"Angew. Chem., Int. Ed."},{"key":"D5CP00256G\/cit17\/1","doi-asserted-by":"crossref","first-page":"1246","DOI":"10.1007\/s10562-018-2330-7","volume":"148","author":"Plessow","year":"2018","journal-title":"Catal. Lett."},{"key":"D5CP00256G\/cit18\/1","doi-asserted-by":"crossref","first-page":"8904","DOI":"10.1021\/acscatal.0c01454","volume":"10","author":"Nastase","year":"2020","journal-title":"ACS Catal."},{"key":"D5CP00256G\/cit19\/1","doi-asserted-by":"crossref","first-page":"1794","DOI":"10.1038\/1811794b0","volume":"181","author":"Dent","year":"1958","journal-title":"Nature"},{"key":"D5CP00256G\/cit20\/1","doi-asserted-by":"crossref","first-page":"5573","DOI":"10.1021\/jp980341n","volume":"102","author":"Jeanvoine","year":"1998","journal-title":"J.\nPhys. Chem. B"},{"key":"D5CP00256G\/cit21\/1","doi-asserted-by":"crossref","first-page":"2175","DOI":"10.1016\/j.cpc.2009.06.022","volume":"180","author":"Blum","year":"2009","journal-title":"Comput. Phys. Commun."},{"key":"D5CP00256G\/cit22\/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":"D5CP00256G\/cit23\/1","doi-asserted-by":"crossref","first-page":"236402","DOI":"10.1103\/PhysRevLett.108.236402","volume":"108","author":"Tkatchenko","year":"2012","journal-title":"Phys. Rev. Lett."},{"key":"D5CP00256G\/cit24\/1","doi-asserted-by":"crossref","first-page":"074106","DOI":"10.1063\/1.4789814","volume":"138","author":"Tkatchenko","year":"2013","journal-title":"J. Chem. Phys."},{"key":"D5CP00256G\/cit25\/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"},{"key":"D5CP00256G\/cit26\/1","doi-asserted-by":"crossref","first-page":"9783","DOI":"10.1063\/1.467943","volume":"101","author":"van Lenthe","year":"1994","journal-title":"J. Chem. Phys."},{"key":"D5CP00256G\/cit27\/1","first-page":"273002","volume":"29","author":"Larsen","year":"2017","journal-title":"J. Phys.:Condens. Matter"},{"key":"D5CP00256G\/cit28\/1","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1103\/PhysRevB.59.235","volume":"59","author":"Tadmor","year":"1999","journal-title":"Phys. Rev. B:Condens. Matter Mater. Phys."},{"key":"D5CP00256G\/cit29\/1","doi-asserted-by":"crossref","first-page":"156001","DOI":"10.1103\/PhysRevLett.122.156001","volume":"122","author":"Garrido Torres","year":"2019","journal-title":"Phys. Rev. Lett."},{"key":"D5CP00256G\/cit30\/1","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1904.00904","volume-title":"arXiv","author":"Hansen","year":"2019","unstructured":"M. H.Hansen ,  J. A. G.Torres ,  P. C.Jennings ,  Z.Wang ,  J. R.Boes ,  O. G.Mamun  and  T.Bligaard , An Atomistic Machine Learning Package for Surface Science and Catalysis,  arXiv ,  2019 , preprint, arXiv:1904.00904 [physics] 10.48550\/arXiv.1904.00904"},{"key":"D5CP00256G\/cit31\/1","doi-asserted-by":"crossref","first-page":"214106","DOI":"10.1063\/1.4878664","volume":"140","author":"Smidstrup","year":"2014","journal-title":"J. Chem. Phys."},{"key":"D5CP00256G\/cit32\/1","doi-asserted-by":"crossref","first-page":"1317","DOI":"10.1021\/acs.jctc.8b01036","volume":"15","author":"Lu","year":"2019","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP00256G\/cit33\/1","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1080\/0892702031000104887","volume":"29","author":"Gale","year":"2003","journal-title":"Mol. Simul."},{"key":"D5CP00256G\/cit34\/1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"D5CP00256G\/cit35\/1","doi-asserted-by":"crossref","first-page":"12590","DOI":"10.1021\/jp408166m","volume":"117","author":"Walker","year":"2013","journal-title":"J. Phys. Chem. A"},{"key":"D5CP00256G\/cit36\/1","doi-asserted-by":"crossref","first-page":"4368","DOI":"10.1002\/cctc.201900791","volume":"11","author":"Goncalves","year":"2019","journal-title":"ChemCatChem"},{"key":"D5CP00256G\/cit37\/1","doi-asserted-by":"crossref","first-page":"1238","DOI":"10.1021\/j100055a032","volume":"98","author":"Hill","year":"1994","journal-title":"J. Phys. Chem."},{"key":"D5CP00256G\/cit38\/1","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1039\/a701790a","volume":"106","author":"Sherwood","year":"1997","journal-title":"Faraday Discuss."},{"key":"D5CP00256G\/cit39\/1","doi-asserted-by":"crossref","first-page":"2859","DOI":"10.1021\/cs501827p","volume":"5","author":"Migues","year":"2015","journal-title":"ACS Catal."},{"key":"D5CP00256G\/cit40\/1","doi-asserted-by":"crossref","first-page":"2779","DOI":"10.1021\/jp045498w","volume":"109","author":"Bordiga","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"D5CP00256G\/cit41\/1","doi-asserted-by":"crossref","first-page":"6805","DOI":"10.1039\/D0SC01924K","volume":"11","author":"Matam","year":"2020","journal-title":"Chem. Sci."},{"key":"D5CP00256G\/cit42\/1","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/j.jcat.2019.10.012","volume":"380","author":"Di Iorio","year":"2019","journal-title":"J. Catal."},{"key":"D5CP00256G\/cit43\/1","author":"Hunt","year":"2025","unstructured":"D.Hunt ,  L.Turi ,  D.Laria  and  K.Golobits , Isomerization-assisted Proton Transfers in MeOH-(H2O)2H+,  2025 ,  https:\/\/chemrxiv.org\/engage\/chemrxiv\/article-details\/67f7b6c281d2151a02d5950a"},{"key":"D5CP00256G\/cit44\/1","doi-asserted-by":"crossref","first-page":"16693","DOI":"10.1039\/D3CP05987A","volume":"26","author":"Crossley-Lewis","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP00256G\/cit45\/1","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1021\/cs300722w","volume":"3","author":"Moses","year":"2013","journal-title":"ACS Catal."},{"key":"D5CP00256G\/cit46\/1","doi-asserted-by":"crossref","first-page":"1633","DOI":"10.1021\/jp9105025","volume":"114","author":"Fickel","year":"2010","journal-title":"J. Phys. Chem. C"},{"key":"D5CP00256G\/cit47\/1","doi-asserted-by":"crossref","first-page":"7968","DOI":"10.1021\/acs.jpcc.8b07343","volume":"123","author":"Mlekodaj","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"D5CP00256G\/cit48\/1","doi-asserted-by":"crossref","first-page":"2236","DOI":"10.1021\/acs.chemmater.6b00181","volume":"28","author":"Di Iorio","year":"2016","journal-title":"Chem. Mater."},{"key":"D5CP00256G\/cit49\/1","doi-asserted-by":"crossref","first-page":"7290","DOI":"10.1021\/jo801215z","volume":"73","author":"Bento","year":"2008","journal-title":"J. Org. Chem."},{"key":"D5CP00256G\/cit50\/1","doi-asserted-by":"crossref","first-page":"4953","DOI":"10.1039\/C4CS00055B","volume":"43","author":"Fern\u00e1ndez","year":"2014","journal-title":"Chem. Soc. Rev."},{"key":"D5CP00256G\/cit51\/1","doi-asserted-by":"crossref","first-page":"4593","DOI":"10.1021\/acscatal.9b04529","volume":"10","author":"DeLuca","year":"2020","journal-title":"ACS Catal."},{"key":"D5CP00256G\/cit52\/1","doi-asserted-by":"crossref","first-page":"2315","DOI":"10.1080\/00268976.2017.1333644","volume":"115","author":"Mardirossian","year":"2017","journal-title":"Mol. Phys."},{"key":"D5CP00256G\/cit53\/1","doi-asserted-by":"crossref","first-page":"174102","DOI":"10.1063\/1.5087065","volume":"150","author":"Shahi","year":"2019","journal-title":"J. Chem. Phys."},{"key":"D5CP00256G\/cit54\/1","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1016\/j.cattod.2014.02.057","volume":"235","author":"Wu","year":"2014","journal-title":"Catal. Today"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2025\/CP\/D5CP00256G","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T21:42:27Z","timestamp":1782942147000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/27\/24\/12996-13010\/885940"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025]]},"references-count":54,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2025,6,18]]}},"URL":"https:\/\/doi.org\/10.1039\/d5cp00256g","relation":{"has-review":[{"id-type":"doi","id":"10.1039\/D5CP00256G\/v1\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v3\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v2\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v2\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v1\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v2\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v2\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v3\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D5CP00256G\/v3\/review1","asserted-by":"object"}]},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025]]}}}