Activating basal plane of Janus VSSe for efficient hydrogen evolution reaction by non-noble metal element doping: A first-principal study. (30th September 2022)

• Record Type: Journal Article
• Authors: Ge, Liangbing; Fu, Zhengping; Lu, Yalin
• Is Part Of: International journal of hydrogen energy. Volume 47:Number 82(2022)
• Page Start: 34924
• Page End: 34931
• Publication Date: 2022-09-30
• Subjects: VSSe -- DFT -- Non-metal doping -- HER; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2022.08.078
• Languages: English
• ISSNs: 0360-3199

Abstract

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. Highlights: VSSe has better activity for HER at the S-edge than Pt but is poor its basal plane. VSSe can be efficiently activated for HER by doping As, Si, C, or Ge. A free energy of −0.022 eV has been realized by As doping, better than Pt.