Study of the hydrogen evolution properties of cluster Co n MoS ( n = 1–5) using density functional theory

To investigate the hydrogen evolution ability of the cluster Co n MoS ( n = 1–5), this paper based on density functional theory, using the B3LYP generalization and def2-TZVP basis set. In this paper, the cluster was structurally optimized and theoretically analyzed by the Gaussian09 package under multiple spin multiplexes. The optimized conformation of the cluster was mostly in stereo form; in the first step of the hydrogen evolution reaction, the analysis of the cluster HOMO diagram and the water molecule LUMO diagram, the energy level difference, the d-band center, Gibbs free energy and adsorption energy showed that the electrons of configurations 5-a and 4-a were more likely to jump from the HOMO orbital to the water molecule LUMO orbital, and 5-a and 4-a showed excellent activity, they finally formed the Co n MoS-H ads model; in the second step of the hydrogen evolution reaction, the Co atom were a potential active site, and analysis of energy level differences and bond level revealed that the configurations 5a-H ads and 4a-H ads showed good desorption capacity compared to the other configurations, and their adsorbed H atoms were more readily shed to complete the reaction with more rapid hydrogen evolution; in summary, configurations 5-a and 4-a were determined to be the favored configurations of the cluster with excellent catalytic activity.