Fig. 3: Kinetic analysis of the subsequent oxygen attack.
From: Theoretical insights on potential-dependent oxidation behaviors and antioxidant strategies of MXenes
Free energy profile for the subsequent reaction of the protruding V oxide with oxygen molecule under (a) open-circuit and (b) 0 V. The structures at the initial state (IS), transition state (TS), and final state (FS) are displayed above in the Figure. The change of V-OM distance during 2 ps unconstrained dynamic simulations under (c) open-circuit and (d) 0 V potential. The total refers to the sum of the three V-OM bond lengths. The snapshot displays the simulated final state. Source data are provided as a Source Data file.
