Mechanism of heteroatom-doped Cu5 catalysis for hydrogen evolution reaction

Developing high-performance hydrogen evolution reaction (HER) electrocatalysts is of great significance for solving the global energy crisis. Cluster has great application potential in the field of catalysis due to their unique quantum size effect and high specific surface area. Herein, the HER catalytic performance of Cu5 cluster were regulated and optimized by doping heteroatoms. The Gibbs free energy calculation shows that the catalytic activity of Cu5Ni and Cu5Pt is comparable to that of Pt-based catalysts, and the Gibbs free energy value of Cu5C can even reach 0.005 eV, indicating its much higher catalytic performance than that of other catalysts. Thus, the catalytic activity of Cu5 clusters is optimized by doping non-metal and transition metal atoms to regulate the geometric and electronic structure of Cu5. It was found that Cu5Ni, Cu5Pt and Cu5C are potential catalysts to replace Pt-based catalysts for reducing the cost and achieving large-scale hydrogen production. This work provides a new avenue to regulate the catalytic performance of clusters, which is helpful for the further development and application of clusters in the field of catalysis.