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Updated: Apr 3, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

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First-Principles Design of Janus ABSe₃ Monolayers for NO-to-NH₃ Electrocatalysis.

Shuli Liu¹, Weibo Sang¹, Chengyuan Xing¹

¹School of Physics and Electric Engineering, Anyang Normal University, Anyang 455000, China.

Inorganic Chemistry

|April 1, 2026

Summary

This study identifies HfVSe3 as a promising 2D material for the electrochemical nitric oxide reduction reaction (NORR). It demonstrates high activity, selectivity, and stability for ammonia synthesis and pollutant removal.

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Area of Science:

Materials Science
Electrochemistry
Computational Chemistry

Background:

The electrochemical nitric oxide reduction reaction (NORR) is crucial for ammonia synthesis and environmental remediation.
Developing efficient electrocatalysts for NORR with high activity and selectivity is a significant challenge.

Purpose of the Study:

To design and screen two-dimensional (2D) Janus ABSe3 monolayers for NORR.
To identify stable and active materials for efficient electrochemical reduction of nitric oxide.

Main Methods:

First-principles calculations were employed to screen 2D Janus ABSe3 monolayers.
Analysis of adsorption energies, reaction pathways, and limiting potentials was performed.

Main Results:

HfVSe3 and ReMoSe3 were identified as dynamically and thermally stable metallic candidates.
HfVSe3 showed strong nitric oxide adsorption and activation at the V site (-2.11 eV).
A low limiting potential of 0.49 V was determined for the most favorable NORR pathway on HfVSe3, with high selectivity and resistance to hydroxyl poisoning.

Conclusions:

HfVSe3 is a highly promising electrocatalyst for NORR, offering high efficiency and stability.
The intrinsic built-in electric field in HfVSe3 enhances electron transfer and NORR kinetics.
This work provides insights for designing advanced 2D electrocatalysts for NORR applications.