Adsorption of CO and Desorption of CO2 Interacting With Pt (111) Surface: A Combined Density Functional Theory and Kinetic Monte Carlo Simulation
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...
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Archīum Ateneo
2020
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| Online Access: | https://archium.ateneo.edu/physics-faculty-pubs/119 https://link.springer.com/article/10.1007/s10450-020-00202-x |
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| Institution: | Ateneo De Manila University |