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
• 格式: text
• 出版: Animo Repository 2006
• 主題: Dissociation; Binding energy; Density functionals; Physics
• 在線閱讀: https://animorepository.dlsu.edu.ph/faculty_research/4559

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...