Next Article in Journal
Pool Boiling of Nanofluids on Biphilic Surfaces: An Experimental and Numerical Study
Next Article in Special Issue
Atomistic Insights into Aluminum Doping Effect on Surface Roughness of Deposited Ultra-Thin Silver Films
Previous Article in Journal
In(Ga)N Nanostructures and Devices Grown by Molecular Beam Epitaxy and Metal-Assisted Photochemical Etching
Previous Article in Special Issue
Heterofullerene MC59 (M = B, Si, Al) as Potential Carriers for Hydroxyurea Drug Delivery
 
 
Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
Journals
Nanomaterials
Volume 11
Issue 1
10.3390/nano11010127
nanomaterials-logo
Submit to this Journal Review for this Journal Propose a Special Issue
► Article Menu

Article Menu

share Share announcement Help format_quote Cite question_answer Discuss in SciProfiles
first_page
settings
Order Article Reprints
Font Type:
Arial Georgia Verdana
Font Size:
Aa Aa Aa
Line Spacing:
Column Width:
Background:
Article

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

by
Daniel Dolz
,
Ángel Morales-García
,
Francesc Viñes
* and
Francesc Illas
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, Spain
*
Author to whom correspondence should be addressed.
Nanomaterials 2021, 11(1), 127; https://doi.org/10.3390/nano11010127
Submission received: 11 December 2020 / Revised: 31 December 2020 / Accepted: 4 January 2021 / Published: 7 January 2021
(This article belongs to the Special Issue Theoretical Calculation and Molecular Modeling of Nanomaterials)
Browse Figures
Versions Notes

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

Share and Cite

MDPI and ACS Style

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. https://doi.org/10.3390/nano11010127

AMA Style

Dolz D, Morales-García Á, Viñes F, Illas F. Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity. Nanomaterials. 2021; 11(1):127. https://doi.org/10.3390/nano11010127

Chicago/Turabian Style

Dolz, Daniel, Ángel Morales-García, Francesc Viñes, and Francesc Illas. 2021. "Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity" Nanomaterials 11, no. 1: 127. https://doi.org/10.3390/nano11010127

APA Style

Dolz, D., Morales-García, Á., Viñes, F., & Illas, F. (2021). Exfoliation Energy as a Descriptor of MXenes Synthesizability and Surface Chemical Activity. Nanomaterials, 11(1), 127. https://doi.org/10.3390/nano11010127

Note that from the first issue of 2016, this journal uses article numbers instead of page numbers. See further details here.

Article Metrics

Back to TopTop