Microscopic Investigation of CO Oxidation Reaction by Copper–Manganese Oxide Catalysts

IF 2.3 4区化学 Q3 CHEMISTRY, PHYSICAL Catalysis Letters Pub Date : 2024-11-09 DOI:10.1007/s10562-024-04846-0

Zhaoyue He, Bin Zheng

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Abstract

The catalytic oxidation of CO is a significant process for environmental and human health protection. The CuMnO_x (hopcalite) catalyst is a good candidate for the CO oxidation reaction, owing to advantages such as low cost and good catalytic activity at low temperature. In this study, a combination of reactive force field molecular dynamic simulations and density functional theory calculations was employed to investigate the CO oxidation reaction catalyzed by CuMnO_x. We examined the effect of three factors (oxygen content of CuMnO_x catalyst, pressure, and free O₂ concentration) on enhancing the CO conversion. The CuMnO₄ catalyst exhibited superior performance in the CO oxidation reaction. The main oxygen source of the oxidation product (CO₂) was found to be the lattice oxygen atoms of the CuMnO_x catalyst. The energy barrier of the oxidation reaction between CO and the lattice oxygens was relatively low, showing that this reaction was kinetically favored. The present results provide microscopic insight into the CO oxidation reaction catalyzed by CuMnO_x, which is expected to elucidate the corresponding mechanism and thus guide the design of highly active catalysts.

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铜锰氧化物催化剂对一氧化碳氧化反应的显微研究

一氧化碳的催化氧化是保护环境和人类健康的重要过程。CuMnOx（hopcalite）催化剂具有成本低、低温催化活性好等优点，是 CO 氧化反应的理想候选催化剂。本研究结合反应力场分子动力学模拟和密度泛函理论计算，研究了 CuMnOx 催化的 CO 氧化反应。我们考察了三个因素（CuMnOx 催化剂的氧含量、压力和游离 O2 浓度）对提高 CO 转化率的影响。CuMnO4 催化剂在 CO 氧化反应中表现出更优越的性能。研究发现，氧化产物（CO2）的主要氧源是 CuMnOx 催化剂的晶格氧原子。CO 与晶格氧原子之间的氧化反应能垒相对较低，表明这一反应在动力学上是有利的。本研究结果从微观上揭示了 CuMnOx 催化的 CO 氧化反应，有望阐明相应的机理，从而指导高活性催化剂的设计。

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来源期刊

Catalysis Letters 化学-物理化学

CiteScore

5.70

自引率

3.60%

发文量

327

审稿时长

1 months

期刊介绍： Catalysis Letters aim is the rapid publication of outstanding and high-impact original research articles in catalysis. The scope of the journal covers a broad range of topics in all fields of both applied and theoretical catalysis, including heterogeneous, homogeneous and biocatalysis. The high-quality original research articles published in Catalysis Letters are subject to rigorous peer review. Accepted papers are published online first and subsequently in print issues. All contributions must include a graphical abstract. Manuscripts should be written in English and the responsibility lies with the authors to ensure that they are grammatically and linguistically correct. Authors for whom English is not the working language are encouraged to consider using a professional language-editing service before submitting their manuscripts.