Yong Pei¹, Bingan Lu², Rao Apparao³; ¹Xiangtan University, ²Hunan University, ³Clemson University

Structural modulation of catalytic nanostructures and fundamental understanding of their active sites at the atomic scale are important for predicting and improving the catalytic properties of nanostructures. We prepared quasi-one-dimensional (1D) metal molybdenum (Mo) chains confined in atom-thick molybdenum disulfide (MoS₂), referred henceforth as Mo/MoS₂ nanosheets, and evaluated their hydrogen evolution reaction (HER) properties. The unsaturated Mo sites in the chains increase the carrier density and facilitate the diffusion of hydrogen along the chains, mimicking an atomic scale reactor which leads to an experimentally observed enhanced catalytic performance. Within the framework of Volmer-Tafel model, the calculated kinetic barrier for H₂ evolution is only 0.48 eV for Mo/MoS₂, which is significantly lower than that for the Pt (111) surface (∼0.8 eV). In particular, Mo/MoS₂ nanosheets supported on reduced graphene oxide outperformed commercial Pt on glassy carbon in the practically meaningful high-current region.