Computational Discovery of Optimal Dopants for Nickel Iron Oxyhydroxide to Enhance OER Activity and Saline Water Compatibility
Source abstract
Abstract
A strategic approach has been proposed for designing robust, high-performing oxygen evolution reaction (OER) catalysts tailored for saline water splitting. By employing a density functional theory (DFT)-based computational screening process, a set of promising dopants were identified from a range of 26 3d to 5d transition metals, with the aim of enhancing the activity and saline water resilience of the catalysts. The screening methodology was 3-fold, encompassing evaluations of OER energetics, chlorine evolution reaction (ClER) energetics, and chloride-corrosion energetics. The screening led to the selection of Sc as a promising dopant, which substantially elevated the performance of the NiFeOOH catalysts. This improvement was validated by an 87 mV decrease in OER overpotential at 100 mA/cm 2 and a 100 h stability test under 1 M KOH + 0.5 M NaCl conditions. This study contributes to the understanding of the alkaline ClER and chloride-corrosion mechanisms, providing insights into catalyst behavior under saline conditions.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Advanced battery technologies research · Fuel Cells and Related Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Materials Science and Engineering, Research Institute of Advanced Materials, Seoul National University, Seoul 08826, Republic of Korea
Advanced Research Center, Green Energy Research Lab, HD Korea Shipbuilding & Offshore Engineering Co., Ltd., Seongnam, Gyeonggi 13553, Republic of Korea
Division of Environmental Science & Engineering, Pohang University of Science and Technology (POSTECH), Pohang, Gyeongbuk 37673, Republic of Korea
Department of Chemical Engineering, Pohang University of Science and Technology (POSTECH), Pohang, Gyeongbuk 37673, Republic of Korea
Center for Synchrotron Radiation Research, Japan Synchrotron Radiation Research Institute (JASRI), 1-1-1 Koto, Sayo, Hyogo 679-5198, Japan
Quantum Beam Science Center, Japan Atomic Energy Agency, 1-1-1 Koto, Sayo, Hyogo 679-5165, Japan
Funding
HD Korea Shipbuilding & Offshore Engineering Co., Ltd.
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