Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

Version 1 : Received: 11 December 2020 / Approved: 14 December 2020 / Online: 14 December 2020 (08:28:22 CET)

A peer-reviewed article of this Preprint also exists.

Dolz, D.; Morales-García, Á.; Viñes, F.; Illas, F. Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity. Nanomaterials 2021, 11, 127. Dolz, D.; Morales-García, Á.; Viñes, F.; Illas, F. Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity. Nanomaterials 2021, 11, 127.

Journal reference: Nanomaterials 2021, 11, 127
DOI: 10.3390/nano11010127

Abstract

MXenes are two-dimensional nanomaterials isolated from MAX phases by the selective extraction of the A component —a p-block element. The MAX phase exfoliation energy, Eexf, is regarded as a chemical descriptor of the MXene synthesizability. Here we show, by density functional theory estimations of the Eexf values for 486 different MAX phases, that Eexf decreases i) when MAX is a nitride, ii) when going along a d series of the metal M component, iii) when going down a group of the p-block A element, as well as iv) when having thicker MXene phases. Furthermore, Eexf is found to bias, even to govern, the surface chemical activity, as evaluated here on the CO2 adsorption strength, so that more unstable MXenes, displaying larger Eexf values, display a stronger attachment of species upon.

Subject Areas

MAX phases; MXenes; density functional calculations; exfoliation energies; synthesizability; chemical descriptors; CO2 capture

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