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Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation

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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.

Graphical abstract: Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation

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Publication details

The article was received on 30 Apr 2018, accepted on 25 May 2018 and first published on 25 May 2018


Article type: Paper
DOI: 10.1039/C8CP02746C
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation

    R. Morales-Salvador, Á. Morales-García, F. Viñes and F. Illas, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP02746C

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