Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
Daniel Dolz, Ángel Morales‐García, Francesc Viñes, Francesc Illas
Abstract
MXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component—a p-block element. The MAX exfoliation energy, Eexf, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density functional theory (DFT) estimations of Eexf values for 486 different MAX phases, that Eexf decreases (i) when MAX is a nitride, (ii) when going along a metal M component d series, (iii) when going down a p-block A element group, and (iv) when having thicker MXenes. Furthermore, Eexf is found to bias, even to govern, the surface chemical activity, evaluated here on the CO2 adsorption strength, so that more unstable MXenes, displaying larger Eexf values, display a stronger attachment of species upon.