Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/118836
Title: | Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation |
Author: | Kunkel, Christian Viñes Solana, Francesc Illas i Riera, Francesc |
Keywords: | Teoria del funcional de densitat Diòxid de carboni Metalls de transició Density functionals Carbon dioxide Transition metals |
Issue Date: | Jan-2016 |
Publisher: | Royal Society of Chemistry |
Abstract: | The capture and activation of the greenhouse gas carbon dioxide (CO2) is a prerequisite to its catalytic reforming or breakdown. Here we report, by means of density functional theory calculations including dispersive forces, that transition metal carbides (TMC; TM = Ti, Zr, Hf, Nb, Ta, Mo) are able to uptake and activate CO2 on their most-stable (001) surfaces with considerable adsorption strength. Estimations of adsorption and desorption rates predict a capture of CO2 at ambient temperature and even low partial pressures, suggesting TMCs as potential materials for CO2 abatement |
Note: | Reproducció del document publicat a: https://doi.org/10.1039/C5EE03649F |
It is part of: | Energy & Environmental Science, 2016, vol. 9, num. 1, p. 141-144 |
URI: | http://hdl.handle.net/2445/118836 |
Related resource: | https://doi.org/10.1039/C5EE03649F |
ISSN: | 1754-5692 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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