{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,8,24]],"date-time":"2025-08-24T00:07:37Z","timestamp":1755994057426,"version":"3.44.0"},"reference-count":60,"publisher":"IOP Publishing","issue":"14","license":[{"start":{"date-parts":[[2024,1,8]],"date-time":"2024-01-08T00:00:00Z","timestamp":1704672000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/page\/copyright"},{"start":{"date-parts":[[2024,1,8]],"date-time":"2024-01-08T00:00:00Z","timestamp":1704672000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["J. Phys.: Condens. Matter"],"published-print":{"date-parts":[[2024,4,10]]},"abstract":"Abstract<\/jats:title>\n \n \n \n \n \n V<\/mml:mi>\n \n O<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n \n <\/jats:inline-formula> is well known for its reversible transition between two phases with tetragonal rutile and monoclinic structure. In a previous theoretical study (Stahl and Bredow 2022 ChemPhysChem<\/jats:italic>\n 23<\/jats:bold> e202200131) we showed that the adsorption energy of CO is different on surfaces of the two Mo-stabilized polymorphs. This can be exploited to promote catalytic reactions by removing CO from the catalyst surface. As proof-of-principle, we investigated the hydrogenation reaction of \n \n \n \n \n CO<\/mml:mtext>\n <\/mml:mrow>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:math>\n \n <\/jats:inline-formula>. For this purpose, the adsorption energies of \n \n \n \n \n CO<\/mml:mtext>\n <\/mml:mrow>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:math>\n \n <\/jats:inline-formula> and possible intermediates and products \n \n \n \n \n H<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n O<\/mml:mi>\n <\/mml:mrow>\n <\/mml:math>\n \n <\/jats:inline-formula>, HCOOH, \n \n \n \n \n H<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n C<\/mml:mi>\n O<\/mml:mi>\n <\/mml:mrow>\n <\/mml:math>\n \n <\/jats:inline-formula> and CO were calculated. Significant differences were found for the reaction energies of the hydrogenation of \n \n \n \n \n CO<\/mml:mtext>\n <\/mml:mrow>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:math>\n \n <\/jats:inline-formula> to formic acid and formaldehyde on the two polymorphs. This shows that it is in principle possible to alter the reaction thermodynamics by applying reaction conditions which stabilize a particular polymorph. In order to investigate the influence of the polymorph on kinetic properties, the reactions barriers of a step-wise reaction of \n \n \n \n C<\/mml:mi>\n \n O<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n +<\/mml:mo>\n 2<\/mml:mn>\n \n H<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n \u2192<\/mml:mo>\n \n H<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n C<\/mml:mi>\n O<\/mml:mi>\n +<\/mml:mo>\n \n H<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n O<\/mml:mi>\n <\/mml:mrow>\n <\/mml:math>\n \n <\/jats:inline-formula> was calculated using the nudged elastic band method. \n \n \n \n V<\/mml:mi>\n \n O<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n \n <\/jats:inline-formula> was found to reduce the reaction barriers compared to the gas phase. Additionally, the minimum energy path of the bulk phase transition of undoped \n \n \n \n V<\/mml:mi>\n \n O<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n \n <\/jats:inline-formula> was calculated using the distinguished reaction coordinate method. A catalytic cycle exploiting the phase transition is proposed based on the theoretical results.<\/jats:p>","DOI":"10.1088\/1361-648x\/ad199d","type":"journal-article","created":{"date-parts":[[2023,12,29]],"date-time":"2023-12-29T17:23:35Z","timestamp":1703870615000},"page":"145402","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploiting phase transitions in catalysis: reaction of \n\t \n\t \n \n \n CO<\/mml:mtext>\n <\/mml:mrow>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:math>\n\t \n\t and \n\t \n\t \n \n \n H<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n\t \n\t on doped \n\t \n\t \n \n V<\/mml:mi>\n \n O<\/mml:mi>\n 2<\/mml:mn>\n <\/mml:msub>\n <\/mml:mrow>\n <\/mml:math>\n\t \n\t -polymorphs"],"prefix":"10.1088","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4549-6129","authenticated-orcid":true,"given":"Berenike","family":"Stahl","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Thomas","family":"Bredow","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"266","published-online":{"date-parts":[[2024,1,8]]},"reference":[{"key":"cmad199dbib1","doi-asserted-by":"publisher","first-page":"7466","DOI":"10.1039\/C4CS90084G","article-title":"Catalysis for production of renewable energy","volume":"43","author":"Gong","year":"2014","journal-title":"Chem. 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