Oxygen activation and dissociation on h-BN supported Au atoms

摘要

Molecular and dissociative adsorption of O_2 on Au atoms supported on the regular and defected hexagonal boron nitride (h-BN) surface has been studied theoretically using density functional theory. It is shown that even weak interaction of Au with the defect-free h-BN support has an unusually strong influence on the binding and catalytic activation of the molecular oxygen. The strong interaction of Au with vacancy point defects on the h-BN surface is accompanied by the large charge transfer to/from the adsorbate which can considerably affect the catalytic activity of the supported Au. It is demonstrated that activation of the molecular O_2 and barriers for O_2 dissociation on the supported Au atom can be affected by the interaction of Au with the pristine or defected h-BN support. Therefore, the h-BN surface cannot be considered as an absolutely inert support for Au.