JVSJ : Vol. 49 (2006) , No. 5 pp.298-301

Density Functional Study on the Interaction of Hydrogen with Pt₃Ti(111)

Romel MOZO¹⁾, Nelson ARBOLEDA Jr.¹⁾, Wilson DIÑO²⁾³⁾⁴⁾, Emmanuel RODULFO²⁾ and Hideaki KASAI¹⁾

1) Department of Applied Physics, Osaka University
2) Physics Department, De La Salle University
3) Department of Physics, Osaka University
4) Center for the Promotion of Research on Nanoscience and Nanotechnology, Osaka University

(Received November 9, 2005)
(Accepted February 11, 2006)

We investigate the catalytic property of the intermetallic compound Pt₃Ti 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.