Density functional study of the hydrogen evolution reaction activity of cobalt-embedded $C_2N$

Abstract

The supported metal atomic nanostructures are strong candidates as heterogeneous catalysts in industrial processes. It has long been recognized that the size of metal in the nanoparticles is one of the most important factors that determine performance of the supported metal catalysts. Recently, a new type of 2D-material called $C_2N-h2D$, which is suitable for metal supported nanostructure, is synthesized in experiment. They also checked for its hydrogen evolution reaction (HER) performance by implementing cobalt embedded on $C_2N-h2D (Co@C_2N)$. But there is no clear answer to explain the mechanism of HER. Based on the density functional theory (DFT) calculation, we carry out to determine a probable mechanism between a single atom catalyst and quantum tunneling in HER at $Co@C_2N$. We show that a single cobalt atom leads to the HER performance rather than the quantum tunneling effect from massive cobalt. We expect that our results will be used basic knowledge for many applications in $C_2N-h2D$ materials