The α‐WC(0001) Surface as a Hydrogen Sponge: A First Principle Study of H2 Dissociation and Formation of Low and High Coverages

Tungsten carbide (WC) displays a Pt‐like behavior in catalysis, applied in hydrogenation processes. Numerous theoretical studies have modeled the behavior and use of adsorbed hydrogen without obtaining a general picture, missing basic links between H2 dissociation and generation of high surface coverage (ΘH>0.5 ML). Here, the capability of C‐ and W‐terminations of the α‐WC(0001) surface is analyzed to dissociate several H2 molecules to produce coverages, ΘH, ranging from low to very high values (0.13