A New Mars‐van Krevelen Mechanism for CO Oxidation on a Ti‐Decorated MXene

Abstract First‐principles computations are performed to investigate the catalytic oxidation of CO on a Ti‐decorated Cr 2 TiC O MXene monolayer, through comprehensive analysis charge transfer, electronic density states, and difference interacting systems. By comparing reaction energy barriers, it is found that, rather than traditional Langmuir–Hinshelwood, Eley–Rideal, Mars‐van Krevelen (MvK) mechanisms, favours new variant MvK mechanism, in which anchored Ti atom activates surface oxygen spill over from substrate take part oxidation. This work highlights importance activating atoms by foreign metal improve activity, suggests that further studies into mechanism for may prove worthwhile.