Figure2

Figure 2. (A) Illustration of the infinite vertices problem when applying Voronoi tessellation to surface adsorption systems. The solid black and blue points represent slab atoms and the adsorbate (proton), respectively; (B) Illustration of the modified Voronoi tessellation. The pseudo surface (depicted by the black circles) is constructed by reflecting the actual adsorbent surface (represented by the solid black and orange points) about the adsorbate (indicated by the solid blue point). The highlighted regions encompass the molecule-like structure, which includes the proton and its nearest neighbors on the actual surface, representing the adsorption system.