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Title: Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity
Author: Dolz Garcia, Daniel
Morales Garcia, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
Keywords: Materials nanoestructurats
Teoria del funcional de densitat
Nanostructured materials
Density functionals
Issue Date: 7-Jan-2021
Publisher: MDPI
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.
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It is part of: Nanomaterials, 2021, vol. 11, num. 1, p. 127
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ISSN: 2079-4991
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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