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A density functional theory based thermodynamic model of hydrogen coverage on the W(110) surface

Tungsten will be used as a plasma facing material in the next generation of fusion reactors. To aid in understanding atomic scale H–W interactions, we investigated hydrogen coverage on the tungsten (110) surface via periodic density functional theory, providing the most stable configurations that hydrogen forms on the surface at coverage ratios of interval 0.25, step-wise, up to a full mono-layer of hydrogen. We then calculate the Gibbs free energy for the stable configurations in the presence of hydrogen gas at specified temperature and pressure. It follows that the configuration, and corresponding coverage ratio, which yields the lowest Gibbs free energy is used to estimate the macroscopic surface state. Our findings based on the model compare well to low energy electron diffraction measurements, primarily the presence of well-ordered phases with coverage ratios 0.5, 0.75, and 1.0, respectively, and that no ordered phases are expected as temperature increases and surface depletion occurs.