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Title: Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles
Author: Jiménez-Orozco, Carlos
Figueras, Marc
Flórez, Elizabeth
Viñes Solana, Francesc
Rodriguez, José A.
Illas i Riera, Francesc
Keywords: Adsorció
Dissociació (Química)
Diòxid de carboni
Carbon dioxide
Issue Date: 18-Jun-2022
Publisher: Royal Society of Chemistry
Abstract: Transition metal carbides are increasingly used as catalysts for the transformation of CO<sub>2</sub> into useful chemicals. Recently, the effect of nanostructuring of such carbides has started to gain relevance in tailoring their catalytic capabilities. Catalytic materials based on molybdenum carbide nanoparticles (MoC<sub>y</sub>) have shown a remarkable ability to bind CO<sub>2</sub> at room temperature and to hydrogenate it into oxygenates or light alkanes. However, the involved chemistry is largely unknown. In the present work, a systematic computational study is presented aiming to elucidate the chemistry behind the bonding of CO<sub>2</sub> with a representative set of MoC<sub>y</sub> nanoparticles of increasing size, including stoichiometric and non-stoichiometric cases. The obtained results provide clear trends to tune the catalytic activity of these systems and to move towards more efficient CO<sub>2</sub> transformation processes.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2022, vol. 24, p. 16556-16565
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ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))
Articles publicats en revistes (Ciència dels Materials i Química Física)

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