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dc.contributor.authorYeo, Sang Chul
dc.contributor.authorLo, Yu-Chieh
dc.contributor.authorLi, Ju
dc.contributor.authorLee, Hyuck Mo
dc.date.accessioned2015-03-05T19:21:15Z
dc.date.available2015-03-05T19:21:15Z
dc.date.issued2014-10
dc.date.submitted2014-07
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/1721.1/95885
dc.description.abstractAmmonia (NH[subscript 3]) nitridation on an Fe surface was studied by combining density functional theory (DFT) and kinetic Monte Carlo (kMC) calculations. A DFT calculation was performed to obtain the energy barriers (E[subscript b]) of the relevant elementary processes. The full mechanism of the exact reaction path was divided into five steps (adsorption, dissociation, surface migration, penetration, and diffusion) on an Fe (100) surface pre-covered with nitrogen. The energy barrier (E[subscript b]) depended on the N surface coverage. The DFT results were subsequently employed as a database for the kMC simulations. We then evaluated the NH[subscript 3] nitridation rate on the N pre-covered Fe surface. To determine the conditions necessary for a rapid NH[subscript 3] nitridation rate, the eight reaction events were considered in the kMC simulations: adsorption, desorption, dissociation, reverse dissociation, surface migration, penetration, reverse penetration, and diffusion. This study provides a real-time-scale simulation of NH[subscript 3] nitridation influenced by nitrogen surface coverage that allowed us to theoretically determine a nitrogen coverage (0.56 ML) suitable for rapid NH[subscript 3] nitridation. In this way, we were able to reveal the coverage dependence of the nitridation reaction using the combined DFT and kMC simulations.en_US
dc.description.sponsorshipKorea (South). Ministry of Education, Science and Technology (MEST) (National Research Foundation of Korea. 2011-0028612)en_US
dc.language.isoen_US
dc.publisherAmerican Institute of Physics (AIP)en_US
dc.relation.isversionofhttp://dx.doi.org/10.1063/1.4896610en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceMIT web domainen_US
dc.titleTheoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo studyen_US
dc.typeArticleen_US
dc.identifier.citationYeo, Sang Chul, Yu Chieh Lo, Ju Li, and Hyuck Mo Lee. “Theoretical Study of the Ammonia Nitridation Rate on an Fe (100) Surface: A Combined Density Functional Theory and Kinetic Monte Carlo Study.” The Journal of Chemical Physics 141, no. 13 (October 7, 2014): 134108. © 2014 AIP Publishing LLCen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Nuclear Science and Engineeringen_US
dc.contributor.mitauthorLo, Yu Chiehen_US
dc.contributor.mitauthorLi, Juen_US
dc.relation.journalJournal of Chemical Physicsen_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsYeo, Sang Chul; Lo, Yu Chieh; Li, Ju; Lee, Hyuck Moen_US
dc.identifier.orcidhttps://orcid.org/0000-0002-7841-8058
dspace.mitauthor.errortrue
mit.licensePUBLISHER_POLICYen_US
mit.metadata.statusComplete


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