First principles calculation on bonding of PT-Fe overlayer and its effects on PT-surface reactivity

• Main Author: Escaño, Mary Clare Sison
• Format: text
• Language: English
• Published: Animo Repository 2008
• Subjects: Density functional theory; Density functionals; Material Science; Physical Sciences and Mathematics
• Online Access: https://animorepository.dlsu.edu.ph/etd_masteral/3729
• Institution: De La Salle University

First principles spin-polarized total energy calculations using density functional theory (DFT) within generalized gradient approximation (GGA) were performed to investigate the electronic structure of Pt monolayer on Fe(001) and the bonding at Pt-Fe and its effect on O atom chemisorption. Layer-by-...