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Title: Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation
Author: Morales-Salvador, Raul
Morales-García, Ángel
Viñes Solana, Francesc
Illas i Riera, Francesc
Keywords: Carburs
Issue Date: 25-May-2018
Publisher: Royal Society of Chemistry
Abstract: The performance of novel two-dimensional nitrides in carbon capture and storage (CCS) is analyzed for a broad range of pressures and temperatures. Employing an integrated theoretical framework where CO2 adsorption/desorption rates on the M2N (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) surfaces are derived from transition state theory and density functional theory based calculations, the present theoretical simulations consistently predict that, depending on the particular composition, CO2 can be strongly adsorbed and even activated at temperatures above 1000 K. For practical purposes, Ti2N, Zr2N, Hf2N, V2N, Nb2N, and Ta2N are predicted as the best suited materials for CO2 activation. Moreover, the estimated CO2 uptake of 2.32-7.96 mol CO2 kg-1 reinforces the potential of these materials for CO2 abatement.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2018, vol. 20, num. 25, p. 17117-17124
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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