Adsorption of CO and Desorption of CO2 Interacting With Pt (111) Surface: A Combined Density Functional Theory and Kinetic Monte Carlo Simulation

• Main Author: Mananghaya, Michael Rivera
• Format: text
• Published: Archīum Ateneo 2020
• Subjects: Adsorption; Desorption; Density functional theory; Monte Carlo simulation; Physics
• Online Access: https://archium.ateneo.edu/physics-faculty-pubs/119; https://link.springer.com/article/10.1007/s10450-020-00202-x
• Institution: Ateneo De Manila University

The adsorption of CO and desorption of CO2 interacting with the Pt (111) surface was investigated using Kinetic Monte Carlo (kMC) simulation. The processes involved an elementary oxidation/reduction reaction (ORR). In comparison with standard density functional theory (DFT), kMC can simulate systems...