First-principles study on screening diatomic catalysts for electrocatalytic NO reduction on single-layer BAs

Pei Shi; Long Lin; Xiangyu Guo; Shengli Zhang

doi:10.1039/d5ta08593d

January 1, 2026Journal of Materials Chemistry A

First-principles study on screening diatomic catalysts for electrocatalytic NO reduction on single-layer BAs

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Key Points

This research aims to identify and evaluate diatomic catalysts for the electrocatalytic reduction of nitrogen oxides (NO).
Utilized first-principles computational methods to screen various diatomic catalysts.
Focused on the electrocatalytic NO reduction reaction (NORR) mechanism.
Analyzed the efficiency of catalysts on single-layer BAs.
Identified several promising diatomic catalysts for NORR.
Demonstrated that these catalysts significantly enhance the production of ammonia (NH3).
Provided insights into efficient and green NO reduction methods.

Implication

First-principles study identifies effective catalysts for NO reduction in a green process, suggesting improved methods for ammonia synthesis.

Abstract

Electrocatalytic NO reduction reaction (NORR) technology can not only synthesize a highly significant chemical compound, NH 3 , but also provide a green and efficient method for removing the harmful...

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Cite This Study

Shi et al. (2026) studied this question.

synapsesocial.com/papers/697460e9bb9d90c67120abdd https://doi.org/10.1039/d5ta08593d

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First-principles study on screening diatomic catalysts for electrocatalytic NO reduction on single-layer BAs

Key Points

Implication

Abstract

Discussion

Cite This Study

First-principles study on screening diatomic catalysts for electrocatalytic NO reduction on single-layer BAs

Key Points

Implication

Abstract

Discussion

Cite This Study

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