Theoretical insights of nitrate reduction to ammonia on partially reduced In2O3 surfaces

Article

Fang, Qingchao, Nasir, Md Tarikal, Wijethunge, Dimuthu, Han, Yun, Kang, Xuxin, Yan, Cheng, O’ Mullane, Anthony P., Yin, Hanqing and Du, Aijun. 2025. "Theoretical insights of nitrate reduction to ammonia on partially reduced In2O3 surfaces." Molecular Catalysis. 577. https://doi.org/10.1016/j.mcat.2025.114991
Article Title

Theoretical insights of nitrate reduction to ammonia on partially reduced In2O3 surfaces

ERA Journal ID1460
Article CategoryArticle
AuthorsFang, Qingchao, Nasir, Md Tarikal, Wijethunge, Dimuthu, Han, Yun, Kang, Xuxin, Yan, Cheng, O’ Mullane, Anthony P., Yin, Hanqing and Du, Aijun
Journal TitleMolecular Catalysis
Journal Citation577
Article Number114991
Number of Pages7
Year2025
PublisherElsevier
Place of PublicationNetherlands
ISSN1381-1169
1381-1177
1873-314X
1873-3158
2468-8231
2468-8274
Digital Object Identifier (DOI)https://doi.org/10.1016/j.mcat.2025.114991
Web Address (URL)https://www.sciencedirect.com/science/article/pii/S2468823125001774
Abstract

The electrocatalytic nitrate reduction reaction (NO3RR) has attracted much attention due to the formation of value-added ammonia as well as being an environmentally benign process. However, there is still a lack of high-performance electrocatalysts and an in-depth understanding of the electrocatalytic reaction mechanism for NO3RR. Based on first-principles calculations, the partially reduced In2O3-x catalysts with different monolayers (MLs) of oxygen vacancies were examined for the electrochemical conversion of nitrate to ammonia. The thermodynamically favourable pathways were identified for the screened candidates with various MLs of oxygen vacancies from 0 to 3, and the Gibbs free energy evolution of the 2 MLs of oxygen vacancies was downhill. The catalysts’ performance is highly associated with the oxygen vacancy layers, and In2O3 with 2 ML of oxygen vacancies exhibits the highest NO3RR activity. The introduction of oxygen vacancies can enhance the interfacial charge density around In active sites. The PDOS comparison between 0 ML and 2 MLs unravelled that the oxygen vacancies can downshift the overall orbitals and make the defective In2O3 metallic, thus promoting the electron transfer for improved performance of NO3RR. Meanwhile, the competing hydrogen evolution reaction (HER) is effectively inhibited. This work not only proposes a high-performance electrocatalyst for ammonia production but also reveals the relationship between the layer number of oxygen vacancies and the NO3RR activity, thus highlighting vacancy engineering and providing novel insights into the design of NO3RR catalysts.

KeywordsNitrate reduction; Density functional theory; Indium oxide; Oxygen vacancy
Contains Sensitive ContentDoes not contain sensitive content
ANZSRC Field of Research 2020340701. Computational chemistry
Byline AffiliationsQueensland University of Technology
School of Engineering
Griffith University
NingboTech University, China
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