Phys Chem Chem Phys 2021 Jul;23(28):15101-15106
Department of Physics & Shenzhen Institute for Quantum Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China. and Guangdong Provincial Key Laboratory of Computational Science and Material Design, Southern University of Science and Technology, Shenzhen, 518055, China and Guangdong-Hong Kong-Macao Joint Laboratory for Photonic-Thermal-Electrical Energy Materials and Devices, Southern University of Science and Technology, Shenzhen 518055, China.
While the d-band theory offers successful electronic descriptors for catalytic activity of transition metals, transition metal compounds still need substantial theoretical input for the identification of reactivity descriptors for fast screening of earth-abundant catalysts. We study transition metal (TM) and non-metal doped MoS2, a promising substitute for noble metals as catalysts for multiple reactions, to clarify how doping modifies the reactivity by regulating the electronic structure of the host. We find that doping can significantly change the density of states (DOS) at band edges and the position of the Fermi level, which renders the S p-band center εp a good descriptor for H adsorption on both TM and non-metal doped MoS2. Read More