Monte Carlo simulation for the formation of subsurface oxygen on Pt(100) and its elimination by CO oxidation

► We have modeled a process of CO oxidation on Pt(100) at low pressure. ► Monte Carlo simulation of subsurface oxygen formation and its elimination ► Determination of optimal temperature and CO partial pressure of the above highlight ► Implementation of algorithm to simulate phase transition between 1 × 1 ↔ hex surface structure.