Theoretical insights on potential-dependent oxidation behaviors and antioxidant strategies of MXenes.

ABSTRACT: Significant efforts have been devoted to investigating the oxidation of MXenes in various environments. However, the underlying mechanism of MXene oxidation and its dependence on the electrode potential remain poorly understood. Here we show the oxidation behavior of MXenes under the working conditions of electrochemical processes in terms of kinetics and thermodynamics by using constant-potential ab initio simulations. The theoretical results indicate that the potential effects can be attributed to the nucleophilic attack of water molecules on metal atoms, similar to that taking place in the Oxygen Evolution Reaction. Building upon these findings, we deduced the oxidation potential of the common MXenes, and proposed antioxidant strategies for MXene. Finally, we demonstrated that MBenes, t

SUBMITTER: Tian Y 

PROVIDER: S-EPMC11582733 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature