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

Panxing Liao; Yanshan Li; Yi-Fan Wang; Qin Yang; Wen Wang; Mei-Qi Chen; Cai Cheng; Ling Hai Li; Ke Liu

doi:10.1039/d5cp04211a

January 1, 2026Physical Chemistry Chemical Physics

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

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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.

Implication

DFT analysis reveals how transition-metal doping impacts HER performance in monolayer HfTe2, suggesting enhanced activity.

Abstract

Monolayer HfTe 2 is a promising electrocatalyst for the hydrogen evolution reaction (HER), yet its doping-tuned activity remains underexplored. Using DFT, we systematically investigated the effect of 23 transition-metal (TM) dopants,...

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Cite This Study

Liao et al. (2026) studied this question.

synapsesocial.com/papers/69db36c24fe01fead37c4c4a https://doi.org/10.1039/d5cp04211a

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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