{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,18]],"date-time":"2026-01-18T06:25:50Z","timestamp":1768717550699,"version":"3.49.0"},"reference-count":48,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T00:00:00Z","timestamp":1643068800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","doi-asserted-by":"publisher","award":["PTDC\/QUI-QIN\/30649\/2017"],"award-info":[{"award-number":["PTDC\/QUI-QIN\/30649\/2017"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","doi-asserted-by":"publisher","award":["UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["UID\/QUI\/50006\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e Tecnologia","doi-asserted-by":"publisher","award":["Norma Transit\u00f3ria - DL 57\/2016\/CP1346\/0019"],"award-info":[{"award-number":["Norma Transit\u00f3ria - DL 57\/2016\/CP1346\/0019"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>In this study, the full reaction mechanism for N2O hydrogenation on silver doped Au(210) surfaces was investigated in order to clarify the experimental observations. Density functional theory (DFT) calculations were used to state the most favorable reaction paths for individual steps involved in the N2O hydrogenation. From the DFT results, the activation energy barriers, rate constants and reaction energies for the individual steps were determined, which made it possible to elucidate the most favorable reaction mechanism for the global catalytic process. It was found that the N2O dissociation occurs in surface regions where silver atoms are present, while hydrogen dissociation occurs in pure gold regions of the catalyst or in regions with a low silver content. Likewise, N2O dissociation is the rate determining step of the global process, while water formation from O adatoms double hydrogenation and N2 and H2O desorptions are reaction steps limited by low activation energy barriers, and therefore, the latter are easily carried out. Moreover, water formation occurs in the edges between the regions where hydrogen and N2O are dissociated. Interestingly, a good dispersion of the silver atoms in the surface is necessary to avoid catalyst poison by O adatoms accumulation, which are strongly adsorbed on the surface.<\/jats:p>","DOI":"10.3390\/nano12030394","type":"journal-article","created":{"date-parts":[[2022,1,25]],"date-time":"2022-01-25T21:07:11Z","timestamp":1643144831000},"page":"394","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study"],"prefix":"10.3390","volume":"12","author":[{"given":"Jos\u00e9 L. C.","family":"Faj\u00edn","sequence":"first","affiliation":[{"name":"LAQV@REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, P-4169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3375-8670","authenticated-orcid":false,"given":"Maria Nat\u00e1lia D. S.","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, P-4169-007 Porto, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2022,1,25]]},"reference":[{"key":"ref_1","unstructured":"(2021, December 11). Inventory of U.S. Greenhouse Gas Emissions and Sinks (1990\u20132019), Available online: https:\/\/www.epa.gov\/ghgemissions\/inventory-us-greenhouse-gas-emissions-and-sinks."},{"key":"ref_2","unstructured":"(2021, December 11). Green House Gas Emissions by Industries and Hoseholds\u2014Eurostat. 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