Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation

Abstract

The performance of novel two-dimensional nitrides in carbon capture and storage (CCS) is analyzed for a broad range of pressures and temperatures. Employing an integrated theoretical framework where CO₂ adsorption/desorption rates on the M₂N (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) surfaces are derived from transition state theory and density functional theory based calculations, the present theoretical simulations consistently predict that, depending on the particular composition, CO₂ can be strongly adsorbed and even activated at temperatures above 1000 K. For practical purposes, Ti₂N, Zr₂N, Hf₂N, V₂N, Nb₂N, and Ta₂N are predicted as the best suited materials for CO₂ activation. Moreover, the estimated CO₂ uptake of 2.32–7.96 mol CO₂ kg⁻¹ reinforces the potential of these materials for CO₂ abatement.