Potential energy of H2 dissociation and adsorption on Pt(111) surface: First-principles calculation

• Main Authors: Arboleda, Nelson B., Jr., Kasai, Hideaki, Dino, Wilson Agerico, Nakanishi, Hiroshi
• Format: text
• Published: Animo Repository 2007
• Subjects: Adsorption; Density functionals; Dissociation; Potential energy surfaces; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/1355; https://animorepository.dlsu.edu.ph/context/faculty_research/article/2354/type/native/viewcontent
• Institution: De La Salle University

We investigate the interaction of molecular hydrogen with the Pt surface. In particular, we calculate the potential energy surfaces (PESs) corresponding to the dissociative adsorption of H2 at different symmetric sites on the Pt(111) surface and for parallel and perpendicular orientations of H 2 wit...