Electrocatalytic Reduction of Nitric Oxide to Ammonia on Defective ZnIn2S4

Article

Nasir, Md Tarikal, Fang, Qingchao, Wijethunge, Dimuthu, Zhou, Xiuwen and Du, Aijun. 2025. "Electrocatalytic Reduction of Nitric Oxide to Ammonia on Defective ZnIn2S4." Advanced Energy and Sustainability Research. https://doi.org/10.1002/aesr.202500152
Article Title

Electrocatalytic Reduction of Nitric Oxide to Ammonia on Defective ZnIn2S4

ERA Journal ID211613
Article CategoryArticle
AuthorsNasir, Md Tarikal, Fang, Qingchao, Wijethunge, Dimuthu, Zhou, Xiuwen and Du, Aijun
Journal TitleAdvanced Energy and Sustainability Research
Article Number2500152
Number of Pages7
Year2025
PublisherWiley-VCH Verlag GmbH & Co. KGaA
Place of PublicationGermany
ISSN2699-9412
Digital Object Identifier (DOI)https://doi.org/10.1002/aesr.202500152
Web Address (URL)https://advanced.onlinelibrary.wiley.com/doi/10.1002/aesr.202500152
Abstract

The electrocatalytic nitric oxide reduction reaction (NORR) is a sustainable approach for converting the gas pollutant nitric oxide (NO) into value-added ammonia (NH3). Currently, electrocatalytic synthesis remains a significant challenge due to the limited understanding of theoretical principles for designing highly active and selective catalysts. Herein, for the first time, hexagonal ZnIn2S4 with a sulfur vacancy (VS) as a potential NORR catalyst is systematically investigated using first-principles calculations. The hybridization between 5p orbital of the indium (In) atom and absorbed NO leads to a strong interaction between the substrate and the adsorbate. The catalyst demonstrates excellent performance with a low limiting potential and prevents the formation of byproducts. Additionally, the hydrogen evolution reaction can be completely inhibited due to the deviation of the proton adsorption from the optimal zero value. Different from conventional d-block transitional metal catalysts, here, the exposed p-block indium acts catalytically active center for NORR. This work not only highlights a new sustainable catalyst for NORR but also offers an effective strategy for designing novel catalysts.

Keywordselectrocatalytic nitric oxide reduction reaction
Contains Sensitive ContentDoes not contain sensitive content
ANZSRC Field of Research 2020340701. Computational chemistry
Byline AffiliationsQueensland University of Technology
School of Engineering
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