Abstract
Water adsorption and decomposition on the Co(0001) surface has been systematically studied by spin-polarized density functional theory calculations and atomic thermodynamics. H2O adsorption mechanism has been analyzed by partial density of states. The possible structure of adsorbed H2O molecules comprised of monomer-hexamer have been investigated and the phase diagram shows that only two configurations are stable thermodynamically: clean Co(0001) surface and H2O hexamer adsorption. The competition between the ability of a H2O molecule to bond with the substrate and its ability to act as a H-bond acceptor leads to the symmetry-breaking bond alteration in the hexamer structure. In addition, the interaction among adsorbed H2O molecules can help stabilize adsorption configurations by forming H-bonds. Presence of O species has a great influence on the decomposition of water and can significantly lower the activation barrier of H–OH bond cleavage.
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Zhang, M., Huang, H. & Yu, Y. Water Adsorption and Decomposition on Co(0001) Surface: A Computational Study. Catal Lett 148, 3126–3133 (2018). https://doi.org/10.1007/s10562-018-2508-z
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DOI: https://doi.org/10.1007/s10562-018-2508-z