Phenol near Ni(111), Ni(110), and Ni(221) surfaces in a vertical ring geometry: A density functional study of the oxygen-surface bonding and O-H cleavage

Existing experimental studies of phenol on Ni(111) surfaces show no direct evidence for the formation of an oxygen-surface bond and O-H cleavage. Such processes are known for other transition metals [e.g., Pt(111) and Rh(111)] or other surface structures such as Ni(110). For this reason, we investigate the structure and energetics of a possible oxygen-surface bond and O-H cleavage for a phenol molecule interacting with a (close-packed) Ni(111) surface. In order to clarify the surface-molecule interaction, we make a comparison with different Ni surfaces, namely, the (110) and the (221)-step surfaces. By using a density functional theory approach, we find interesting agreement with experiments.