Defect-Engineered SrZrO3: Unraveling the Role of Nitrogen and Carbon in Optoelectronic and Catalytic Performance

Funding Sponsor

American University in Cairo

Author's Department

Energy Materials Laboratory

Third Author's Department

Energy Materials Laboratory

Fourth Author's Department

Energy Materials Laboratory

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https://doi.org/10.1021/acs.energyfuels.5c01985

All Authors

Sanaa Ismail Ghada E. Khedr Fatma Z. Salem Nageh K. Allam

Document Type

Research Article

Publication Title

Energy and Fuels

Publication Date

7-17-2025

doi

10.1021/acs.energyfuels.5c01985

Abstract

The influence of nitrogen and carbon defects on pristine orthorhombic SrZrO3 structures was systematically investigated in terms of thermochemical stability, optical behavior, and electronic properties. Formation energy calculations indicated that interstitial doping is more thermodynamically favorable than substitutional doping, with nitrogen interstitials causing minimal structural distortion. Optical analyses revealed that nitrogen doping significantly narrows the band gap. In particular, introducing two interstitial nitrogen atoms alongside an oxygen vacancy (Ov + 2Ni) reduced the band gap to 1.3 eV, enhancing both light absorption and electron mobility. Electronic density of states analysis confirmed the presence of localized states introduced by nitrogen, which contribute to improved photocatalytic performance. Photocatalytic water splitting involves two key half-reactions: the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER), which are responsible for generating hydrogen and oxygen, respectively. For the HER, the most effective defect configuration was identified as 2Ns + Ni, where two oxygen vacancies are filled with nitrogen atoms and a third nitrogen is introduced as an interstitial. This configuration achieved an optimal hydrogen adsorption free energy (ΔGH) of −0.05 eV. Oxygen evolution reaction (OER) studies further demonstrated that the Ov + 2Ni configuration significantly lowers the overpotential and promotes OOH* formation. Overall, these findings highlight the crucial role of nitrogen and carbon defects in tailoring the electronic structure of SrZrO3 for enhanced optoelectronic and catalytic performance

First Page

13703

Last Page

13714

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