Theoretical Screening of the Synergetic Effect of Dual-Metal-Atom Catalysts for Bifunctional Oxygen-Involved Reduction and Evolution Reactions.

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2025-03-23 DOI:10.1002/cphc.202401070

Feng Tan, Shuaikun Liu, Lihong Yang, Hao Cui, Chengxiong Wang, Jian Liu, Wenhui Ma, Chun-Gang Min, Wei Li, Yunkun Zhao, Feng Liu

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Abstract

The metal catalysts are widely practiced in zinc-air batteries. However, the sluggish kinetics of oxygen-involved reduction and evolution reactions (ORR/OER) hinder energy efficiency improvement. In order to explore high-efficiency, durable, and cheap bifunctional oxygen catalysts, a series of bimetallic atomic catalysts by anchoring M₁M₂N₈ (M₁, M₂ = Mn, Fe, Co, Ni, Cu and Zn) in graphene are constructed through density functional theory calculations. Among the studied catalysts, CoCoN₈, CoCuN₈, CoNiN₈, CoN₄ are the most promising ORR/OER bifunctional catalysts with the overpotential of 0.22/0.29, 0.27/0.24, 0.31/0.32, and 0.44/0.32 V. Moreover, CoCuN₈, CoCoN₈, and CoNiN₈ are located on the top of both ORR and OER volcano plot, suggesting outstanding ORR and OER bifunctional catalyst activity. In summary, the synergetic effect of two transition metal atoms can adjust local electron structure and the location of d-band-center and then, tune adsorption capacity.

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双金属原子催化剂双功能ORR/OER协同效应的理论筛选。

金属催化剂在锌空气电池中得到广泛应用。然而，氧参与还原和演化反应（ORR/OER）的缓慢动力学阻碍了能源效率的提高。为了探索高效、耐用、廉价的双功能氧催化剂，通过密度泛函理论计算，在石墨烯中锚定M1M2N8 (M1, M2=Mn, Fe, Co, Ni， Cu和Zn)，构建了一系列双金属原子催化剂（BACs）。在所研究的催化剂中，coco8、coco8、CoNiN8、CoN4是最有前途的ORR/OER双功能催化剂，过电位分别为0.22 V/0.29 V、0.27 V/0.24 V、0.31 V/0.32 V和0.44 V/0.32 V。此外，CoCuN8、coco8和CoNiN8均位于ORR和OER火山地块的顶部，表明ORR和OER双功能催化剂活性突出。综上所述，两个过渡金属原子的协同作用可以调节局部电子结构和d带中心的位置，从而调节吸附容量。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.