Fitxers
Tipus de document
ArticleVersió
Versió acceptadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/165153
Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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.
Matèries (anglès)
Citació
Citació
MORALES-SALVADOR, Raul, et al. Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation. Physical Chemistry Chemical Physics. 2018. Vol. 20, num. 25, pags. 17117-17124. ISSN 1463-9076. [consulted: 4 of August of 2026]. Available at: https://hdl.handle.net/2445/165153