▎ 摘　　要

The first-principles based on density functional theory (DFT) is used to study the adsorption behaviour of small Cu-n (n = 2-4) clusters on graphene. Through the calculation and analysis, we can find that the adsorption of Cu clusters on intrinsic graphene is weak, and it is only physical adsorption. After doping B atoms, the adsorption energy and charge transfer between graphene and Cu clusters greatly increases, and the adsorption distance significantly decreases. In addition, an obvious hybridization between B-doped graphene and Cu clusters takes place. This indicates that doping B can greatly enhance the adsorption of Cu clusters on graphene. As indicated by the calculated growth energy and aggregation energy, doping B can effectively inhibit the aggregation of Cu-n clusters on graphene. The research suggests that B-doped graphene could be a suitable supporting material in metal-based electrocatalysts.