A density functional theory study of the oxygen reduction reaction on the (111) and (100) surfaces of cobalt(II) oxide

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Progress in Reaction Kinetics and Mechanism Pub Date : 2019-04-24 DOI:10.1177/1468678319825727
B. Qin, Yang Tian, Pengxiang Zhang, Zuoyin Yang, Guoxin Zhang, Zhao Cai, Yaping Li
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引用次数: 4

Abstract

Density functional theory calculations were employed to investigate the electrochemical oxygen reduction reaction on the (111) and (100) surfaces of cobalt(II) oxide. Different mechanisms were applied to evaluate the oxygen reduction reaction performance of cobalt(II) oxide structures in terms of the Gibbs free energy and density of states. A variety of intermediate structures based on associative and dissociative mechanisms were constructed and optimized. As a result, we estimated the catalytic activity by calculating the free energy of the intermediates and constructing free energy diagrams, which suggested that the oxygen reduction reaction Gibbs free energy on cobalt(II) oxide (111) and (100) surfaces based on the associative mechanism is smaller than that based on the dissociative mechanism, demonstrating that the associative mechanism should be more likely to be the oxygen reduction reaction pathway. Moreover, the theoretical oxygen reduction reaction activity on the cobalt(II) oxide (111) surface was found to be higher than that on the cobalt(II) oxide (100) surface. These results shed light on the rational design of high-performance cobalt(II) oxide oxygen reduction reaction catalysts.
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氧化钴(II)(111)和(100)表面氧还原反应的密度泛函理论研究
采用密度泛函理论计算研究了氧化钴(II)(111)和(100)表面的电化学氧还原反应。采用不同的反应机理,从吉布斯自由能和态密度两方面评价了钴氧化物结构的氧还原反应性能。构建并优化了多种基于联想和解离机制的中间结构。因此,我们通过计算中间体的自由能和构建自由能图来估计催化活性,结果表明,基于缔合机制的氧还原反应在钴(II)氧化物(111)和(100)表面的吉布斯自由能小于基于解离机制的吉布斯自由能,表明缔合机制更有可能是氧还原反应途径。此外,发现氧化钴(111)表面的理论氧还原反应活性高于氧化钴(100)表面的理论氧还原反应活性。这些结果为合理设计高性能的钴(II)氧化物氧还原反应催化剂提供了依据。
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来源期刊
CiteScore
2.10
自引率
0.00%
发文量
5
审稿时长
2.3 months
期刊介绍: The journal covers the fields of kinetics and mechanisms of chemical processes in the gas phase and solution of both simple and complex systems.
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