Adsorption and Activation of CO₂ on Nitride MXenes: Composition, Temperature, and Pressure effects.

ABSTRACT: The interaction of CO₂ with nitride MXenes of different thickness is investigated using periodic density functional theory-based calculations and kinetic simulations carried out in the framework of transition state theory, the ultimate goal being predicting their possible use in Carbon Capture and Storage (CCS). We consider the basal (0001) surface plane of nitride MXenes with M_n+1 N_n (n=1-3; M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) stoichiometry and also compare to equivalent results for extended (001) and (111) surfaces of the bulk rock-salt transition metal nitride compounds. The present results show that the composition of MXenes has a marked influence on the CO₂ -philicity of these substrates, whereas the thickness effect is, in general, smal

SUBMITTER: Jurado A 

PROVIDER: S-EPMC9291834 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature