Oxygen-transfer from N2O to CO via Y-doped Ti2CO2 (MXene) monolayer at room temperature: Density functional theory and ab initio molecular simulation studies

• Published in: Journal of colloid and interface science Vol. 695; p. 137799
• Main Author: Yu, Yang-Xin
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01.10.2025
• Subjects: Activation barrier; Energetic span; N2O reduction; Reaction descriptor; Transition-metal-doped MXene; N2O reduction; Transition-metal-doped MXene; Activation barrier; Energetic span; Reaction descriptor
• ISSN: 0021-9797; 1095-7103; 1095-7103
• DOI: 10.1016/j.jcis.2025.137799

[Display omitted] •Stability of Sc-, Y-, Ti-, Zr- and Hf-doped MXenes are identified theoretically.•N2O + CO reaction paths are analyzed via both redox and associative mechanisms.•Energetic span for reaction N2O + CO on the Y-Ti2CO2 nanosheet is only 4.07 kcal/mol.•An energy descriptor is designed with a linear correlation coefficient of 0.99975.•Y-doped MXene is a promising room-temperature catalyst for the N2O + CO reaction. Nitrous oxide (N2O) contributes to global warming and its reduction by carbon dioxide (CO) offers a promising way to mitigate N2O emissions. However, available catalysts lack high activities at low temperatures. Herein, the catalytic activity of transition-metal-doped Ti2CO2 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 N2O + CO reaction, but also a descriptor for chemical reactions with a high correlation.