Fig. 4: Theoretical investigations on the lattice models of CuSe.
From: In-situ electrochemical activation accelerates the magnesium-ion storage
DFT calculations of (a) the surface energies σ of (001), (100), and (110) planes of CuSe. b Energy diagrams for the adsorption energy Eads of Mg and the formation energy Ef for the reaction of Mg-replace-Cu on the different crystal planes of CuSe, with the corresponding structural models shown in (c–j). The expanded (100) planes denote as (100)*. The blue, green, and orange balls represent the Cu, Se, and Mg atoms, respectively.
