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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2021
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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. |
format | Online Article Text |
id | pubmed-9291834 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
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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