View in EDS

A potential new single-atom electrocatalyst with a synergistic effect on HER: transition metals embedded into Nb2S2C.

Saved in:
Bibliographic Details
Title: A potential new single-atom electrocatalyst with a synergistic effect on HER: transition metals embedded into Nb2S2C.
Authors: Joseph, K. Simmy1 (AUTHOR), Chakraborty, Brahmananda1,2,3 (AUTHOR) brahma@barc.gov.in, Dabhi, Shweta1 (AUTHOR) shwetadabhi.phys@charusat.ac.in
Source: Physica E. Jul2026, Vol. 182, pN.PAG-N.PAG. 1p.
Subjects: Hydrogen evolution reactions, Transition metals, Iridium compounds, Hydrogen as fuel, Electrocatalysts, Electrocatalysis, Density functional theory
Abstract: A crucial first stage in the hydrogen economy is the creation of a non-precious HER catalyst that is highly conductive, durable, and effective. To improve HER activity, we have computationally screened a number of transition metal (TM) atoms contained in two-dimensional Nb 2 S 2 C, including Rh, Ir, Cd, Cu, and Pt. Our findings demonstrate that substitutional doping of monolayer Nb 2 S 2 C with a single atom Ir resulted in potential HER catalysts with a reduced Gibbs free energy of 0.34 eV. The process of HER was also examined using nudged elastic band simulations. Each phase's response rate is regulated by the Tafel step, whose maximal activation barrier of 1.60 eV affects the assessment of HER activity. Ir-Nb 2 S 2 C's thermal and structural stability have been confirmed via ab initio Molecular Dynamics (MD) simulations. By synthesizing TM's anchored Nb 2 S 2 C under carefully monitored experimental conditions, it is possible to create extremely efficient H 2 generation catalysts. [Display omitted] • Hydrogen evolution reaction (HER) investigation via high-throughput DFT of TM-doped Nb 2 S 2 C monolayers. • Low Gibbs free energy of 0.34 eV from substitutional Ir doping in Nb 2 S 2 C enhances HER activity. • The Tafel step is identified as the rate-limiting step with a 1.60 eV barrier form NEB calculations. • Thermal and structural stability of Ir-doped Nb 2 S 2 C is verified using ab initio molecular dynamics. • Provides scalable 2D HER catalysts for hydrogen energy systems that do not require noble metals. [ABSTRACT FROM AUTHOR]
Copyright of Physica E is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
Description
Abstract:A crucial first stage in the hydrogen economy is the creation of a non-precious HER catalyst that is highly conductive, durable, and effective. To improve HER activity, we have computationally screened a number of transition metal (TM) atoms contained in two-dimensional Nb 2 S 2 C, including Rh, Ir, Cd, Cu, and Pt. Our findings demonstrate that substitutional doping of monolayer Nb 2 S 2 C with a single atom Ir resulted in potential HER catalysts with a reduced Gibbs free energy of 0.34 eV. The process of HER was also examined using nudged elastic band simulations. Each phase's response rate is regulated by the Tafel step, whose maximal activation barrier of 1.60 eV affects the assessment of HER activity. Ir-Nb 2 S 2 C's thermal and structural stability have been confirmed via ab initio Molecular Dynamics (MD) simulations. By synthesizing TM's anchored Nb 2 S 2 C under carefully monitored experimental conditions, it is possible to create extremely efficient H 2 generation catalysts. [Display omitted] • Hydrogen evolution reaction (HER) investigation via high-throughput DFT of TM-doped Nb 2 S 2 C monolayers. • Low Gibbs free energy of 0.34 eV from substitutional Ir doping in Nb 2 S 2 C enhances HER activity. • The Tafel step is identified as the rate-limiting step with a 1.60 eV barrier form NEB calculations. • Thermal and structural stability of Ir-doped Nb 2 S 2 C is verified using ab initio molecular dynamics. • Provides scalable 2D HER catalysts for hydrogen energy systems that do not require noble metals. [ABSTRACT FROM AUTHOR]
ISSN:13869477
DOI:10.1016/j.physe.2026.116570