Ab initio investigation of atomic hydrogen adsorption on Au(111)-based single-atom alloy surfaces
In recent years, single-atom alloy (SAA) catalysts have emerged as a new platform for heterogeneous catalysis due to their exceptional catalytic performance at a single-atom level precision. However, there are currently limited computational studies that delved into utilizing Au(111)-based SAAs for selective hydrogenation. This work presents a DFT-based approach to understanding the interaction between atomic H and Au(111)-based SAA surfaces. Results from energetic, and geometric analyses show that Ni-Au(111) SAA exhibits a well-balanced H adsorption which is key to facilitating selective hydrogenation. This is further supported by electronic structure analyses which show that a fairly even charge redistribution from its component elements is present.