Stabilization of small organic molecules on V2C and V2CO2 MXenes: first-principles insights into the performance of van der Waals functionals and the effect of oxygen vacancies

Multiple phases of V 2 CT x show high selectivities and affinities towards small organic molecules, i.e. , CH 4 , CO 2 , and H 2 O. Controlling the present contents of terminal groups is the key to the separation applications.