Nitrogen-Doped Graphene Quantum Dots as Possible Substrates to Stabilize Planar Conformer of Au20 over Its Tetrahedral Conformer: A Systematic DFT Study

Utilizing the strengths of nitrogen-doped graphene quantum dot (N-GQD) as a substrate, herein, we have shown that one can stabilize the catalytically more active planar Au20 (P-Au20) compared with the thermodynamically more stable tetrahedral structure (T-Au20) on an N-GQD. Clearly, this simple route avoids the usage of traditional transition-metal oxide substrates, which have been suggested and used for stabilizing the planar structure for a long time. Considering the experimental success in the synthesis of N-GQDs and in the stabilization of Au nanoparticles on N-doped graphene, we expect our proposed method to stabilize planar structure will be realized experimentally and will be useful for industrial level applications.