dc.contributor.author | Yeo, Sang Chul | |
dc.contributor.author | Lo, Yu-Chieh | |
dc.contributor.author | Li, Ju | |
dc.contributor.author | Lee, Hyuck Mo | |
dc.date.accessioned | 2015-03-05T19:21:15Z | |
dc.date.available | 2015-03-05T19:21:15Z | |
dc.date.issued | 2014-10 | |
dc.date.submitted | 2014-07 | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.issn | 1089-7690 | |
dc.identifier.uri | http://hdl.handle.net/1721.1/95885 | |
dc.description.abstract | Ammonia (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.sponsorship | Korea (South). Ministry of Education, Science and Technology (MEST) (National Research Foundation of Korea. 2011-0028612) | en_US |
dc.language.iso | en_US | |
dc.publisher | American Institute of Physics (AIP) | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1063/1.4896610 | en_US |
dc.rights | Article 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.source | MIT web domain | en_US |
dc.title | Theoretical study of the ammonia nitridation rate on an Fe (100) surface: A combined density functional theory and kinetic Monte Carlo study | en_US |
dc.type | Article | en_US |
dc.identifier.citation | Yeo, 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 LLC | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Materials Science and Engineering | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Nuclear Science and Engineering | en_US |
dc.contributor.mitauthor | Lo, Yu Chieh | en_US |
dc.contributor.mitauthor | Li, Ju | en_US |
dc.relation.journal | Journal of Chemical Physics | en_US |
dc.eprint.version | Final published version | en_US |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | en_US |
eprint.status | http://purl.org/eprint/status/PeerReviewed | en_US |
dspace.orderedauthors | Yeo, Sang Chul; Lo, Yu Chieh; Li, Ju; Lee, Hyuck Mo | en_US |
dc.identifier.orcid | https://orcid.org/0000-0002-7841-8058 | |
dspace.mitauthor.error | true | |
mit.license | PUBLISHER_POLICY | en_US |
mit.metadata.status | Complete | |