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In the presence of cation\u2010exchanged zeolites, these two acid gases can react to form carbonyl sulfide and water (H\n                    <jats:sub>2<\/jats:sub>\n                    S+CO\n                    <jats:sub>2<\/jats:sub>\n                    \u21ccH\n                    <jats:sub>2<\/jats:sub>\n                    O+COS), but this reaction is rarely accounted for. In this work, we carry out reactive first\u2010principles Monte Carlo (RxFPMC) simulations for mixtures of H\n                    <jats:sub>2<\/jats:sub>\n                    S and CO\n                    <jats:sub>2<\/jats:sub>\n                    in all\u2010silica and Na\u2010exchanged forms of zeolite beta to understand the governing principles driving the enhanced conversion. The RxFPMC simulations show that the presence of Na\n                    <jats:sup>+<\/jats:sup>\n                    cations can change the equilibrium constant by several orders of magnitude compared to the gas phase or in all\u2010silica beta. The shift in the reaction equilibrium is caused by very strong interactions of H\n                    <jats:sub>2<\/jats:sub>\n                    O with Na\n                    <jats:sup>+<\/jats:sup>\n                    that reduce the reaction enthalpy by about 20\u2005kJ\u2009mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    . The simulations also demonstrate that the siting of Al atoms in the framework plays an important role. The RxFPMC method presented here is applicable to any chemical conversion in any confined environment, where strong interactions of guest molecules with the host framework and high activation energies limit the use of other computational approaches to study reaction equilibria.\n                  <\/jats:p>","DOI":"10.1002\/cphc.201700993","type":"journal-article","created":{"date-parts":[[2017,11,13]],"date-time":"2017-11-13T10:53:08Z","timestamp":1510570388000},"page":"512-518","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Understanding the Reactive Adsorption of H\n                    <sub>2<\/sub>\n                    S and CO\n                    <sub>2<\/sub>\n                    in Sodium\u2010Exchanged Zeolites"],"prefix":"10.1002","volume":"19","author":[{"given":"Evgenii O.","family":"Fetisov","sequence":"first","affiliation":[{"name":"Department of Chemistry and Chemical Theory Center University of Minnesota  207 Pleasant Street SE Minneapolis Minnesota 55455 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mansi S.","family":"Shah","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Theory Center University of Minnesota  207 Pleasant Street SE Minneapolis Minnesota 55455 USA"},{"name":"Department of Chemical Engineering and Materials Science University of Minnesota  421 Washington Avenue SE Minneapolis Minnesota 55455 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christopher","family":"Knight","sequence":"additional","affiliation":[{"name":"Leadership Computing Facility Argonne National Laboratory  9700 S. Cass Avenue Argonne Illinois 60439 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael","family":"Tsapatsis","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering and Materials Science University of Minnesota  421 Washington Avenue SE Minneapolis Minnesota 55455 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2534-4507","authenticated-orcid":false,"given":"J. Ilja","family":"Siepmann","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Theory Center University of Minnesota  207 Pleasant Street SE Minneapolis Minnesota 55455 USA"},{"name":"Department of Chemical Engineering and Materials Science University of Minnesota  421 Washington Avenue SE Minneapolis Minnesota 55455 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2018,1,16]]},"reference":[{"key":"e_1_2_7_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2509(76)80059-0"},{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/aic.690250608"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ef900281v"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr300497a"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cogsc.2017.03.013"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/ie071145i"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.micromeso.2011.05.014"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201600612"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00095"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0167-2991(99)80556-4"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/0144-2449(87)90041-8"},{"key":"e_1_2_7_12_1","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1007\/978-1-4613-1375-5_15","volume-title":"Fundamentals of Adsorption: Proceedings of the Fifth International Conference on Fundamentals of Adsorption","author":"B\u00fclow M.","year":"1996"},{"key":"e_1_2_7_13_1","first-page":"97","volume":"60","author":"Collins J. 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