Transition Metal-Anchored Newly Synthesized Aza-Triphenylene Monolayer for Efficient Hydrogen Evolution Reaction: Insights from DFT
Abstract
First-principles calculations were employed to explore the hydrogen evolution reaction (HER) activity in two-dimensional aza-triphenylene monolayers functionalized with transition metals. Among the various metals studied, Co, Ru, and Y demonstrate outstanding catalytic efficacy, lowering the hydrogen adsorption free energy from -0.78 eV for pure aza-triphenylene to 0.05, 0.20, and 0.06 eV, respectively. Volcano plot analysis corroborates their enhanced HER activity. Ab initio molecular dynamics simulations confirm thermal stability, while the electronic structure and charge transfer analysis reveal the strong catalyst-surface interaction. Metal decoration also improves the carrier mobility, particularly for Ru-functionalized aza-triphenylene. The climbing-image nudged elastic band calculations for Co-functionalized aza-triphenylene exhibit activation barriers of 1.61, 2.29, and 5.88 eV for the Volmer, Heyrovsky, and Tafel reactions, respectively, highlighting a preferred Volmer-Heyrovsky route with the Heyrovsky being the rate-determining step. These findings highlight the potential of transition-metal-functionalized aza-triphenylene as a promising platform for developing efficient HER electrocatalysts.
Related
- Influence of nonlocal excitonic optical response on in-plane exciton polaritons supported by monolayer transition-metal dichalcogenides
- Phase Switchable Photocatalytic Water Splitting via a Paraelectric-Ferroelectric Transition in Zr2Ge2S6 Monolayer: A Comprehensive Theoretical Insights
- Synchronization-controlled transport near an absorbing transition: Effective Enskog kinetic theory of a driven granular monolayer
- Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
- Ab-initio Investigation on h-Be3N2 Monolayer for Photocatalytic Hydrogen Evolution Reaction and Oxygen Evolution Reaction
BibTeX
@misc{das2026transition,
title = {{Transition Metal-Anchored Newly Synthesized Aza-Triphenylene Monolayer for Efficient Hydrogen Evolution Reaction: Insights from DFT}},
author = {Soumendra Kumar Das and Jagannath Pradhan and Prasanjit Samal and Sridhar Sahu and Brahmananda Chakraborty},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.34354},
eprint = {2610.34354},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.34354},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Transition Metal-Anchored Newly Synthesized Aza-Triphenylene Monolayer for Efficient Hydrogen Evolution Reaction: Insights from DFT
AU - Soumendra Kumar Das
AU - Jagannath Pradhan
AU - Prasanjit Samal
AU - Sridhar Sahu
AU - Brahmananda Chakraborty
PY - 2026
DA - 2026/10/25
PB - arXiv
DO - 10.48550/arxiv.2610.34354
UR - https://arxiv.org/abs/2610.34354
AB - First-principles calculations were employed to explore the hydrogen evolution reaction (HER) activity in two-dimensional aza-triphenylene monolayers functionalized with transition metals. Among the various metals studied, Co, Ru, and Y demonstrate outstanding catalytic efficacy, lowering the hydrogen adsorption free energy from -0.78 eV for pure aza-triphenylene to 0.05, 0.20, and 0.06 eV, respectively. Volcano plot analysis corroborates their enhanced HER activity. Ab initio molecular dynamics simulations confirm thermal stability, while the electronic structure and charge transfer analysis reveal the strong catalyst-surface interaction. Metal decoration also improves the carrier mobility, particularly for Ru-functionalized aza-triphenylene. The climbing-image nudged elastic band calculations for Co-functionalized aza-triphenylene exhibit activation barriers of 1.61, 2.29, and 5.88 eV for the Volmer, Heyrovsky, and Tafel reactions, respectively, highlighting a preferred Volmer-Heyrovsky route with the Heyrovsky being the rate-determining step. These findings highlight the potential of transition-metal-functionalized aza-triphenylene as a promising platform for developing efficient HER electrocatalysts.
ER -