Potential energy of hydrogen atom motion on Pd(111) surface and in subsurface: A first principles calculation

• Main Authors: Ozawa, Nobuki, Roman, Tanglaw A., Nakanishi, Hiroshi, Kasai, Hideaki, Arboleda, Nelson B., Jr., Diño, Wilson Agerico
• Format: text
• Published: Animo Repository 2007
• Subjects: Hydrogen; Potential energy surfaces; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/3746; https://animorepository.dlsu.edu.ph/context/faculty_research/article/4748/type/native/viewcontent/1.2749295
• Institution: De La Salle University

We calculate the adiabatic potential energy for hydrogen atom motion on a Pd(111) surface and in a subsurface within the framework of the density functional theory in order to understand the diffusion mechanism of a hydrogen atom from the Pd(111) surface to the subsurface. According to the calculate...