Quesne, Matthew G., Roldan Martinez, Alberto ![]() ![]() ![]() ![]() |
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Abstract
We present a theoretical DFT study into the activation of CO2 by TiC, VC, ZrC and NbC. Particular focus is given to the study of CO2/H2O co-adsorption and interaction on four carbide low-index surfaces: {001}, {011}, carbon-terminated {111} and metal-terminated {111}. The adsorption and activation of CO2 is shown to be most exothermic and indeed barrierless on the metal-terminated {111} surfaces, whilst adsorption on the {001} and {011} planes occurs via a small activation energy barrier. In contrast, the carbon-terminated {111} surface proves to be unstable in the presence of the adsorbates. Both water and carbon dioxide adsorb most strongly on TiC and most weakly on NbC, with the strongest co-adsorption interactions being seen in conformations that maximise hydrogen-bonding.
Item Type: | Article |
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Date Type: | Publication |
Status: | Published |
Schools: | Advanced Research Computing @ Cardiff (ARCCA) Cardiff Catalysis Institute (CCI) Chemistry |
Publisher: | Royal Society of Chemistry |
ISSN: | 1463-9076 |
Funders: | EPSRC |
Date of First Compliant Deposit: | 15 May 2019 |
Date of Acceptance: | 18 March 2019 |
Last Modified: | 05 Aug 2024 14:30 |
URI: | https://orca.cardiff.ac.uk/id/eprint/122547 |
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