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

• المؤلف الرئيسي: Mananghaya, Michael Rivera
• التنسيق: text
• منشور في: Archīum Ateneo 2020
• الموضوعات: Adsorption; Desorption; Density functional theory; Monte Carlo simulation; Physics
• الوصول للمادة أونلاين: https://archium.ateneo.edu/physics-faculty-pubs/119; https://link.springer.com/article/10.1007/s10450-020-00202-x

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...