Unraveling the effect of transition-metal doping on the structural, electronic, and electrocatalytic HER performance of monolayer HfTe 2

Key Points

• This research aims to investigate how doping monolayer HfTe2 with transition metals affects its structural and electrocatalytic properties.
• Utilized density functional theory (DFT) for a systematic investigation of 23 transition-metal dopants.
• Analyzed structural changes and electronic properties induced by doping.
• Evaluated hydrogen evolution reaction (HER) activity and electrocatalytic performance.
• Identified several transition-metal dopants that significantly enhance electrocatalytic performance.
• Observed improved HER activity correlated with specific structural and electronic modifications.
• Found that certain dopants lead to optimal performance metrics compared to undoped HfTe2.