CO2 Activation on TiO2‑Supported Cu5 and Ni5 Nanoclusters: Effect of Plasma-Induced Surface Charging

Surface charging is an often overlooked factor in many plasma–surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu5 and Ni5 clusters using spin-polarize...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2019-03, Vol.123 (11), p.6516-6525
Main Authors: Jafarzadeh, A, Bal, K. M, Bogaerts, A, Neyts, E. C
Format: Article
Language:eng ; jpn
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Summary:Surface charging is an often overlooked factor in many plasma–surface interactions and in particular in plasma catalysis. In this study, we investigate the effect of excess electrons induced by a plasma on the adsorption properties of CO2 on titania-supported Cu5 and Ni5 clusters using spin-polarized and dispersion-corrected density functional theory calculations. The effect of excess electrons on the adsorption of Ni and Cu pentamers as well as on CO2 adsorption on a pristine anatase TiO2(101) slab is studied. Our results indicate that adding plasma-induced excess electrons to the system leads to further stabilization of the bent CO2 structure. Also, dissociation of CO2 on charged clusters is energetically more favorable than on neutral clusters. We hypothesize that surface charge is a plausible cause for the synergistic effects sometimes observed in plasma catalysis.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.8b11816