Improved gas adsorption on functionalized aluminene surface: A first-principles study

Using Van der Waals dispersion corrected density functional theory, we study the adsorption of three environmentally important gases, namely, H2, CO and NO on the pristine Aluminene as well as transition metal (TM) atom substituted Aluminene surface. Interestingly, we observe enhanced adsorption of all the gases for the TM-substituted Aluminene, when compared to the pristine case. It has been found that the Kubas interaction plays an important...