Density functional study on the interaction of hydrogen with Pt 3Ti(111)
College
College of Science
Department/Unit
Physics
Document Type
Article
Source Title
Shinku/Journal of the Vacuum Society of Japan
Volume
49
Issue
5
First Page
298
Last Page
301
Publication Date
8-30-2006
Abstract
We investigate the catalytic property of the intermetallic compound Pt 3Ti by studying the interaction of its (111) surface with hydrogen. Based on density functional theory, we obtain the 2-D PES to estimate the barrier for H2 dissociation, and the binding energy of H atom at different sites of the substrate. The observed energetics can be explained in terms of the role played by the Ti atoms in the compound. Our results show that the Ti atoms function as inactive components that dilute the concentration of the active Pt components thus making the compound less active than Pt towards hydrogen.
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Digitial Object Identifier (DOI)
10.3131/jvsj.49.298
Recommended Citation
Mozo, R., Arboleda, N. B., Dino, W. A., Rodulfo, E., & Kasai, H. (2006). Density functional study on the interaction of hydrogen with Pt 3Ti(111). Shinku/Journal of the Vacuum Society of Japan, 49 (5), 298-301. https://doi.org/10.3131/jvsj.49.298
Disciplines
Physics
Keywords
Dissociation; Binding energy; Density functionals
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