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Pt monolayer on Fe(001) as an alternative cathode catalyst: a first principles study
Author(s) -
Escaño Mary Clare Sison,
Nakanishi Hiroshi,
Kasai Hideaki
Publication year - 2008
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.2823
Subject(s) - monolayer , spin polarization , density functional theory , chemistry , binding energy , unpaired electron , metal , platinum , dissociation (chemistry) , adsorption , catalysis , crystallography , computational chemistry , electron , atomic physics , molecule , physics , biochemistry , organic chemistry , quantum mechanics
Spin‐polarized density functional theory (DFT)‐based total energy calculations were performed to investigate the electronic structure of Pt monolayer on Fe(001) {Pt ML /Fe(001)} and its effect on O 2 dissociative adsorption. Local density of states (LDOS) at Pt surface shows induced spin polarization on Pt monolayer increasing unoccupied d zz orbital on Pt surface. The potential energy curves (PEC) for the reaction of Pt with O 2 show that the system produces a combination of lower activation barrier for O 2 dissociation and a weaker O binding than that of clean Pt(001). The modification of Pt surface electronic structure led to a favorable OPt d interaction with promotion of O unpaired electron antiparallel spin alignment with Pt spin as verified by the decrease in O and Pt magnetic moments upon O adsorption. Such results render stabilization and a lowering of energy cost for O 2 activation. The weaker O binding, however, may be attributed to the stronger metal–metal interlayer binding in Pt ML /Fe(001) than in Pt(001), which indicates an increased stability of Pt monolayer on Fe(001) than on its corresponding pure metal slab. Copyright © 2008 John Wiley & Sons, Ltd.