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http://hdl.handle.net/2445/176129
Title: | Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity |
Author: | Dolz Garcia, Daniel Morales García, 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. |
Note: | Reproducció del document publicat a: https://doi.org/10.3390/nano11010127 |
It is part of: | Nanomaterials, 2021, vol. 11, num. 1, p. 127 |
URI: | http://hdl.handle.net/2445/176129 |
Related resource: | https://doi.org/10.3390/nano11010127 |
ISSN: | 2079-4991 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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