Density functional study on the interaction of hydrogen with Pt 3Ti(111)

• Main Authors: Mozo, Romel, Arboleda, Nelson B., Jr., Dino, Wilson A., Rodulfo, Emmanuel, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2006
• Subjects: Dissociation; Binding energy; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/4559
• Institution: De La Salle University

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...