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

[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 w...