Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles

Jimenez-Orozco, Carlos; Figueras, Marc; Flórez, Elizabeth; Viñes, Francesc; Rodriguez, José A.; Illas, Francesc

doi:10.1039/d2cp01143c

Title: Effect of nanostructuring on the interaction of CO₂ with molybdenum carbide nanoparticles

Journal Article · 17 June 2022 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/d2cp01143c · OSTI ID:1879420

^[1]; Figueras, Marc ^[2]; Flórez, Elizabeth ^[1];

^[2];

^[3];

^[2]

Univ. de Medellín (Colombia)
Univ. de Barcelona (Spain)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Transition metal carbides are increasingly used as catalysts for the transformation of CO₂ 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_y) have shown a remarkable ability to bind CO₂ 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 CO₂ with a representative set of MoC_y nanoparticles of increasing size, including stoichiometric and non-stoichiometric cases. Furthermore, the obtained results provide clear trends to tune the catalytic activity of these systems and to move towards more efficient CO₂ transformation processes.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0012704

OSTI ID:: 1879420

Report Number(s):: BNL-223155-2022-JAAM

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 27 Vol. 24; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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