DFT study of tiny gold cluster doped graphene with vacancies

This study proposes a graphene structure with vacancies, supported by gold (Au4) nanoparticles, as an alternative to replace platinum group metals (PGMs). We used density functional theory (DFT) calculations to look into the stability, electronic properties, and bonding of Au4-doped graphene systems with a vacancy. We found that a tiny tetrahedral Au4 cluster spontaneously and strongly attached to the empty space in the graphene structure. The calculated difference in formation energy for Au4/Vn suggests that V1 generation and Au4 attachment could possibly lead to Au4/V1 once at a time. Furthermore, DOS recognises the strong interaction between Au4 and graphene, leading to the formation of new energy bands through hybridisation. The difference in charge distribution between the gold elements and the carbon atoms adjacent to the vacancy suggests that both covalent and ionic bonding contribute to the interaction between them.