Nucleation-mediated oxidation of V2C MXenes: from isolated sites to cooperative propagation

MXenes, two-dimensional transition metal carbides and nitrides, show promise for energy storage, catalysis, and sensing but can suffer from oxidative degradation under ambient conditions. Despite extensive experimental efforts, a comprehensive atomic-scale understanding of MXene oxidation mechanisms remains elusive. Here, we employed first-principles kinetic Monte Carlo simulations to elucidate the oxidation process of V$_2$C MXenes. The structures that have been studied have been uploaded here.