Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study

Literature Information

Publication Date 2019-05-14
DOI 10.1039/C9CP00924H
Impact Factor 3.676
Authors

Matthew G. Quesne, Alberto Roldan, Nora H. de Leeuw, C. Richard A. Catlow


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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