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Activating basal plane of Janus VSSe for efficient hydrogen evolution reaction by non-noble metal element doping: A first-principal study
Affiliation:1. Hefei National Research Center for Physical Sciences at the Microscale, & CAS Key Laboratory of Materials for Energy Conversion, & Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026, PR China;2. Anhui Laboratory of Advanced Photon Science and Technology, University of Science and Technology of China, Hefei 230026, PR China
Abstract:Searching electrocatalysts with excellent hydrogen evolution reaction (HER) performance is very important for developing clean hydrogen energy. Two-dimensional (2D) materials have been widely studied as HER electrocatalysts, however, the basal planes of 2D materials, which dominate the surface area, are usually with poor activity. In this work, we theoretically studied the HER activity of Janus 2H–VSSe with or without non-noble metal element doping. Density functional theory (DFT) calculations suggest that doping As and Si atoms in the S or Se sites of VSSe and the C and Ge atoms in the Se site of VSSe greatly promote the HER performance of the basal plane of VSSe, resulting in hydrogen adsorption free energy close to zero (i.e. ?0.022, ?0.040, 0.066, 0.065, ?0.030, 0.058 eV, respectively), which are better than the Pt catalyst (?0.09 eV). The doped atoms strengthen the interaction between their pz-orbital and the hydrogen s-orbital, resulting in a lower bonding state in energy and higher bind strength for the hydrogen atom. This work opens up a new way to design highly efficient and low-cost catalysts for HER.
Keywords:VSSe  DFT  Non-metal doping  HER
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