Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 25, Pages 17117-17124Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cp02746c
Keywords
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Funding
- Spanish Ministerio de Economia y Competitividad (MINECO) [CTQ2015-64618-R]
- FEDER funds
- Generalitat de Catalunya [2017SGR13]
- XRQTC grants
- European Union's Horizon 2020 research and innovation programme [676580]
- MINECO [FJCI-2015-23760, RYC-2012-10129]
- 2015 ICREA Academia Award for Excellence in University Research
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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.
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