Quesne, MG; Roldan, A; de Leeuw, NH; Catlow, CRA; (2019) Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics , 21 (20) pp. 10750-10760. 10.1039/c9cp00924h.

Preview

Text Catlow_Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC. A DFT study_VoR.pdf - Published Version Download (4MB) | Preview

Abstract

We present a theoretical DFT study into the activation of CO_{2} by TiC, VC, ZrC and NbC. Particular focus is given to the study of CO_{2}/H_{2}O co-adsorption and interaction on four carbide low-index surfaces: {001}, {011}, carbon-terminated {111} and metal-terminated {111}. The adsorption and activation of CO_{2} 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.

Download activity - last month

Export as JSONXMLCSV

Download activity - last 12 months

Export as JSONXMLCSV

Downloads by country - last 12 months

Export as CSVXMLJSON

Archive Staff Only

View Item