| 引用本文格式: Zhou Jun-Jie,Shi Zhuo-Yun,Zhao Kai. Density functional study of oxygen evolution reaction on Ni-doped ruthenium oxide catalysts [J]. J. At. Mol. Phys., 2026, 43: 041002 (in Chinese) [周俊杰,石焯云,赵凯. Ni掺杂氧化钌催化剂的析氧反应密度泛函研究 [J]. 原子与分子物理学报, 2026, 43(4): 041002] |
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| Ni掺杂氧化钌催化剂的析氧反应密度泛函研究 |
| Density functional study of oxygen evolution reaction on Ni-doped ruthenium oxide catalysts |
| 摘要点击 552 全文点击 227 投稿时间：2025-03-31 修订日期：2025-04-29 |
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| DOI编号
10.19855/j.1000-0364.2026.041002 |
| 中文关键词
Ni掺杂氧化钌 析氧反应 密度泛函理论 自由能计算 |
| 英文关键词
Ni-doped ruthenium oxide OER DFT free energy calculation |
| 基金项目
河南省科技攻关项目(252102241027);国家资助博士后人员计划B档(GZB20240677) |
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| 中文摘要
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| 为解决PEM电解槽阳极析氧反应催化剂成本过高的问题，采用密度泛函理论研究了Ni掺杂对金红石型RuO2(110)表面OER催化活性. 研究结果表明Ni掺杂后的Ru原子具有良好的含氧中间体吸附能力. 析氧反应以AEM路径实现，Ni掺杂后，HO*吸附强度减弱，优化了O*→HOO*转化路径，决速步能垒从1.791 eV(过电势0.561 eV)降至1.704 eV(过电势0.474 eV)，使理论过电势降低了15.5%. 本研究为设计高活性、低成本的酸性OER钌基催化剂提供了理论依据. |
| 英文摘要
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| In order to solve the problem of high cost of catalysts for oxygen evolution reaction at the anode of PEM electrolyzer, density functional theory was used to study the OER catalytic activity of rutile RuO2(110) surface after Ni doping. The results show that Ru atoms after Ni doping have good adsorption capacity for oxygen-containing intermediates. The oxygen evolution reaction is realized via the AEM pathway. After Ni doping, the adsorption intensity of HO* is weakened, the O*→HOO* conversion pathway is optimized, and the rate-determining step energy barrier is reduced from 1.791 eV to 1.704 eV (overpotential 0.474 V), which reduced the theoretical overpotential by 15.5%.. This study provides a theoretical basis for the design of highly active and low-cost acidic ruthenium-based catalysts for OER. |
