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Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects

The interaction of CO(2) with nitride MXenes of different thickness is investigated using periodic density functional theory‐based calculations and kinetic simulations carried out in the framework of transition state theory, the ultimate goal being predicting their possible use in Carbon Capture and...

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Autores principales: Jurado, Anabel, Ibarra, Kevin, Morales‐García, Ángel, Viñes, Francesc, Illas, Francesc
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9291834/
https://www.ncbi.nlm.nih.gov/pubmed/34558173
http://dx.doi.org/10.1002/cphc.202100600
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author Jurado, Anabel
Ibarra, Kevin
Morales‐García, Ángel
Viñes, Francesc
Illas, Francesc
author_facet Jurado, Anabel
Ibarra, Kevin
Morales‐García, Ángel
Viñes, Francesc
Illas, Francesc
author_sort Jurado, Anabel
collection PubMed
description The interaction of CO(2) with nitride MXenes of different thickness is investigated using periodic density functional theory‐based calculations and kinetic simulations carried out in the framework of transition state theory, the ultimate goal being predicting their possible use in Carbon Capture and Storage (CCS). We consider the basal (0001) surface plane of nitride MXenes with M( n+1)N( n ) (n=1–3; M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) stoichiometry and also compare to equivalent results for extended (001) and (111) surfaces of the bulk rock‐salt transition metal nitride compounds. The present results show that the composition of MXenes has a marked influence on the CO(2)‐philicity of these substrates, whereas the thickness effect is, in general, small, but not negligible. The largest exothermic activation is predicted for Ti‐, Hf‐, and Zr‐derived MXenes, making them feasible substrates for CO(2) trapping. From an applied point of view, Cr‐, Mo‐, and W‐derived MXenes are especially well suited for CCS as the interaction with CO(2) is strong enough but molecular dissociation is not favored. Newly developed kinetic phase diagrams are introduced supporting that Cr‐, Mo‐, and W‐derived MXenes are appropriate CCS substrates as they are predicted to exhibit easy capture at mild conditions and easy release by heating below 500 K.
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spelling pubmed-92918342022-07-20 Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects Jurado, Anabel Ibarra, Kevin Morales‐García, Ángel Viñes, Francesc Illas, Francesc Chemphyschem Articles The interaction of CO(2) with nitride MXenes of different thickness is investigated using periodic density functional theory‐based calculations and kinetic simulations carried out in the framework of transition state theory, the ultimate goal being predicting their possible use in Carbon Capture and Storage (CCS). We consider the basal (0001) surface plane of nitride MXenes with M( n+1)N( n ) (n=1–3; M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) stoichiometry and also compare to equivalent results for extended (001) and (111) surfaces of the bulk rock‐salt transition metal nitride compounds. The present results show that the composition of MXenes has a marked influence on the CO(2)‐philicity of these substrates, whereas the thickness effect is, in general, small, but not negligible. The largest exothermic activation is predicted for Ti‐, Hf‐, and Zr‐derived MXenes, making them feasible substrates for CO(2) trapping. From an applied point of view, Cr‐, Mo‐, and W‐derived MXenes are especially well suited for CCS as the interaction with CO(2) is strong enough but molecular dissociation is not favored. Newly developed kinetic phase diagrams are introduced supporting that Cr‐, Mo‐, and W‐derived MXenes are appropriate CCS substrates as they are predicted to exhibit easy capture at mild conditions and easy release by heating below 500 K. John Wiley and Sons Inc. 2021-10-13 2021-12-03 /pmc/articles/PMC9291834/ /pubmed/34558173 http://dx.doi.org/10.1002/cphc.202100600 Text en © 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH https://creativecommons.org/licenses/by/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Articles
Jurado, Anabel
Ibarra, Kevin
Morales‐García, Ángel
Viñes, Francesc
Illas, Francesc
Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects
title Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects
title_full Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects
title_fullStr Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects
title_full_unstemmed Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects
title_short Adsorption and Activation of CO(2) on Nitride MXenes: Composition, Temperature, and Pressure effects
title_sort adsorption and activation of co(2) on nitride mxenes: composition, temperature, and pressure effects
topic Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9291834/
https://www.ncbi.nlm.nih.gov/pubmed/34558173
http://dx.doi.org/10.1002/cphc.202100600
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