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Adsorption geometries. For each adsorption site, three orientations of hydrogen, along the x-, y-, and z-axes, were simulated: (a) four adsorption sites (1–4) on the defect-free WS2 monolayer, (b) adsorption site above the sulfur point defect, and (c) adsorption site above WS2 with oxygen replacing one surface atom.
