A Density Functional Theory Study of Self-Regenerating Catalysts LaFeMO (M = Pd, Rh, Pt).
Periodic density functional theory was used to investigate the stability and electronic structures of precious-metal atoms in the vicinity of LaFeMxO (M = Pd, Rh, Pt) perovskite catalyst surfaces. It was found that the surface segregation of Pd and Pt is significantly stabilized by the introduction...
| Publicado en: | Journal of the American Chemical Society Vol. 133; no. 46; pp. 18506 - 18510 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
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American Chemical Society
11/23/2011
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=67653390&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 67653390 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 11/23/2011 vid: 133 iid: 46 pid: 997 pub: American Chemical Society artinfo: ui: 67653390 10.1021/ja110302t ppf: 18506 ppct: 4 formats: tig: atl: A Density Functional Theory Study of Self-Regenerating Catalysts LaFeMO (M = Pd, Rh, Pt). aug: au: Hamada, Ikutaro Uozumi, Akifumi Morikawa, Yoshitada Yanase, Akira Katayama-Yoshida, Hiroshi affil: WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan The Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan Department of Precision Science and Technology, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan su: Electronic structure Catalysts Atoms Metals Perovskite Metal clusters sug: subj: Electronic structure Catalysts Atoms Metals Perovskite Metal clusters ab: Periodic density functional theory was used to investigate the stability and electronic structures of precious-metal atoms in the vicinity of LaFeMxO (M = Pd, Rh, Pt) perovskite catalyst surfaces. It was found that the surface segregation of Pd and Pt is significantly stabilized by the introduction of O vacancies, whereas the solid-solution phase is favorable for Rh, suggesting an important role of O vacancies in the self-regeneration of Pd and Pt. On the basis of the results, we propose a possible scenario for the self-regeneration of the precious metal in the perovskite catalyst. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2011 holdings: @attributes: islocal: N |
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