Oxygen-transfer from NO to CO via Y-doped TiCO (MXene) monolayer at room temperature: Density functional theory and ab initio molecular simulation studies.

Nitrous oxide (NO) contributes to global warming and its reduction by carbon dioxide (CO) offers a promising way to mitigate NO emissions. However, available catalysts lack high activities at low temperatures. Herein, the catalytic activity of transition-metal-doped TiCO monolayers (MXenes) are identified theoretically. It is unraveled that Sc-, Y-, Ti- and Zr-doped MXenes exhibit both thermodynamically and dynamically stable while Hf-MXene is dynamical stable. The obtained energy profiles, activation barriers and energetic spans are compared. A new descriptor considering synergy effects of promotion energy, ionization potential and d-electron number is proposed for the energetic span with a linear correlation coefficient of 0.9998. The Y-doped MXene stands out as an ideal catalyst which is further validated using the ab initio molecular dynamics simulations at 298.15 K. This work offers not only an excellent room-temperature catalyst for NO + CO reaction, but also a descriptor for chemical reactions with a high correlation.