Concise Report
Enhancing Oxygen Reduction Reaction Electrocatalytic Performance of Nickel-Nitrogen-Carbon Catalysts through Coordination Environment Engineering†
Hui-Jian Zou,
Yan Leng,
Chen-Shuang Yin,
Xikun Yang,
Chun-Gang Min,
Feng Tan,
Ai-Min Ren,
Hui-Jian Zou
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Search for more papers by this authorYan Leng
Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Search for more papers by this authorChen-Shuang Yin
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Search for more papers by this authorXikun Yang
Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Search for more papers by this authorCorresponding Author
Chun-Gang Min
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
E-mail: [email protected] (C. G. Min); [email protected] (F. Tan); [email protected] (A. M. Ren)Search for more papers by this authorCorresponding Author
Feng Tan
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Kunming Sino-Platinum Metals Catalyst Co., Ltd., Kunming, Yunnan, 650106 China
Yunnan Precious Metals Lab. Co., Ltd., Kunming, Yunnan, 650106 China
E-mail: [email protected] (C. G. Min); [email protected] (F. Tan); [email protected] (A. M. Ren)Search for more papers by this authorCorresponding Author
Ai-Min Ren
Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, Jilin, 130023 China
E-mail: [email protected] (C. G. Min); [email protected] (F. Tan); [email protected] (A. M. Ren)Search for more papers by this authorHui-Jian Zou,
Yan Leng,
Chen-Shuang Yin,
Xikun Yang,
Chun-Gang Min,
Feng Tan,
Ai-Min Ren,
Hui-Jian Zou
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Search for more papers by this authorYan Leng
Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Search for more papers by this authorChen-Shuang Yin
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Search for more papers by this authorXikun Yang
Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Search for more papers by this authorCorresponding Author
Chun-Gang Min
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Research Center for Analysis and Measurement, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
E-mail: [email protected] (C. G. Min); [email protected] (F. Tan); [email protected] (A. M. Ren)Search for more papers by this authorCorresponding Author
Feng Tan
School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, Yunnan, 650093 China
Kunming Sino-Platinum Metals Catalyst Co., Ltd., Kunming, Yunnan, 650106 China
Yunnan Precious Metals Lab. Co., Ltd., Kunming, Yunnan, 650106 China
E-mail: [email protected] (C. G. Min); [email protected] (F. Tan); [email protected] (A. M. Ren)Search for more papers by this authorCorresponding Author
Ai-Min Ren
Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, Jilin, 130023 China
E-mail: [email protected] (C. G. Min); [email protected] (F. Tan); [email protected] (A. M. Ren)Search for more papers by this author†
† Dedicated to the Special Issue of Nickel Catalysis.
Comprehensive Summary
Single-atom catalysts (SACs) have attracted significant attention due to their high atomic utilization and tunable coordination environment. However, the catalytic mechanisms related to the active center and coordination environment remain unclear. In this study, we systematically investigated the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) catalytic activities of NiN4, NiN3, NiN3H2, NiN4X, NiN3X, and NiN3H2X (X denotes axial ligand) through density functional theory (DFT) calculations. This study unveils two distinct reaction pathways for ORR and OER, involving proton-electron pairs adsorbed from both the solution and the catalyst surface. The overpotential is the key parameter to evaluate the catalytic performance when proton-electron pairs are adsorbed from the solution. NiN3 and NiN3H2 show promise as pH-universal bifunctional electrocatalysts for both ORR and OER. On the other hand, when proton-electron pairs are adsorbed from the catalyst surface, the reaction energy barrier becomes the crucial metric for assessing catalytic activity. Our investigation reveals that NiN3H2 consistently exhibits optimal ORR activity across a wide pH range, regardless of the source of proton-electron pair (solvent or catalyst surface).
Supporting Information
| Filename | Description |
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| cjoc202400769-sup-0001-supinfo.pdfPDF document, 5.4 MB |
Appendix S1: Supporting Information |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
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