Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity

oleh: Daniel Dolz, Ángel Morales-García, Francesc Viñes, Francesc Illas

Format: Article
Diterbitkan: MDPI AG 2021-01-01

Deskripsi

MXenes are two-dimensional nanomaterials isolated from MAX phases by selective extraction of the A component—a <i>p</i>-block element. The MAX exfoliation energy, <i>E<sub>exf</sub></i>, is considered a chemical descriptor of the MXene synthesizability. Here, we show, by density functional theory (DFT) estimations of <i>E<sub>exf</sub></i> values for 486 different MAX phases, that <i>E<sub>exf</sub></i> decreases (i) when MAX is a nitride, (ii) when going along a metal M component <i>d</i> series, (iii) when going down a <i>p</i>-block A element group, and (iv) when having thicker MXenes. Furthermore, <i>E<sub>exf</sub></i> is found to bias, even to govern, the surface chemical activity, evaluated here on the CO<sub>2</sub> adsorption strength, so that more unstable MXenes, displaying larger <i>E<sub>exf</sub></i> values, display a stronger attachment of species upon.