Research / 2020 / Article / Fig 1

Research Article

Intermetallic Cu5Zr Clusters Anchored on Hierarchical Nanoporous Copper as Efficient Catalysts for Hydrogen Evolution Reaction

Figure 1

DFT calculation of Cu5Zr intermetallic compound. (a) Schematic illustrating Cu matrix embedded with Cu5Zr clusters. Cu atoms in the matrix and Cu5Zr clusters in orange and golden, Zr atoms in cyan, O in red, and H in magenta, respectively. (b) Partial density of states (PDOS) of Cu atom in Cu(111), Zr atom in Zr(111), and Cu and Zr atoms in Cu5Zr(111). (c–e) Optimized atomic structures of facets of Cu(111) (c), Cu5Zr(111) (d), and Cu5Zr-OH(111) (e) with hydrogen adsorption (H). (f) Free-energy diagram of the Tafel route for the HER on Cu5Zr and Cu5Zr-OH surfaces.