Atomic Hydrogen Interaction with Transition Metal Surfaces: A High-Throughput Computational Study.

Hydrogen adatoms are involved in many reactions catalyzed by Transition Metal (TM) surfaces, such as the Haber-Bosch process or the reverse water gas shift reaction, key to our modern society. Any rational improvement on such a catalyst requires an atomistic knowledge of the metal↔hydrogen interaction, only attainable from first-principles calculations on suited, realistic models. The present thorough density functional theory study evaluates such H interaction at a low coverage on most stable surfaces of , , and TMs.