To access the full text documents, please follow this link: 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
Other authors:	Universitat de Barcelona
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
Subject(s):	-Teoria del funcional de densitat -Diòxid de carboni -Metalls de transició -Density functionals -Carbon dioxide -Transition metals
Rights:	cc-by (c) Kunkel, Christian et al., 2016 http://creativecommons.org/licenses/by/3.0/es
Document type:	Article Article - Published version
Published by:	Royal Society of Chemistry
Share:

Show full item record