A Ti-anchored Ti2CO2 monolayer (MXene) as a single-atom catalyst for CO oxidation

Abstract

First-principles computations were performed to investigate the catalytic oxidation of CO on a Ti-anchored Ti₂CO₂ monolayer, a typical MXene. The Ti₂CO₂ monolayer could prevent the formation of Ti clusters. Both Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms were considered, and the results manifest that the Ti-anchored Ti₂CO₂ monolayer exhibits very high activity even comparable to many noble metal catalysts for low-temperature CO oxidation. This work contributes to designing more effective and nonprecious-metal single-atom catalysts and widening the applications of MXene-based materials.