Potential of first row transition metal decorated graphtriyne quantum dots as single atom catalysts towards hydrogen evolution reaction (HER)

Abstract

To advance the clean energy systems based on hydrogen, highly efficient and low-cost electrocatalysts for the hydrogen evolution reaction (HER) are of paramount importance. In recent years, single atoms embedded within 2-dimensional (2D) material substrates have emerged as exceptional catalysts for HER. Graphtriyne, a 2D material due to its novel electronic properties is a promising substrate for development of single atom catalysts. In this study, we employed density functional theory (DFT) simulations to investigate the potential of transition metals (Fe, Co, Ni, Cu, and Zn) anchored on graphtriyne quantum dot as single atom catalysts (SACs) for HER. Our results revealed that Zn and Ni SACs anchored on graphtriyne quantum dot exhibit excellent HER performance. Additionally, we calculated total density of states (TDOS), partial density of states (PDOS), HOMO, LUMO energies and HOMO–LUMO energy gap for the proposed SACs. Our work presents a promising approach for the development of HER catalysts, utilizing graphtriyne quantum dot as support material and transition metal atoms (Fe, Co, Ni, Cu, and Zn) as the single atom centers.