CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Role of local coordination in bimetallic sites for oxygen reduction: A theoretical analysis
Yang, YQ; Zhang, H; Liang, ZF; Yin, YR; Mei, BB; Song, F; Sun, FF; Gu, SQ; Jiang, Z; Wu, YE; Zhu, ZY
2020
Source PublicationJOURNAL OF ENERGY CHEMISTRY
ISSN2095-4956
Volume44Pages:131-137
Subtype期刊论文
AbstractUnderstanding of the oxygen reduction reaction (ORR) mechanism for single atom catalysts is pivotal for the rational design of non-precious metal cathode materials and the commercialization of fuel cells. Herein, a series of non-precious metal electrocatalysts based on nitrogen-doped bimetallic (Fe and Co) carbide were modeled by density functional theory calculations to predict the corresponding reaction pathways. The study elucidated prior oxygen adsorption on the Fe atom in the dual site and the modifier role of Co atoms to tune the electronic structures of Fe. The reaction activity was highly correlated with the bimetallic center and the coordination environment of the adjacent nitrogen. Interestingly, the pre-adsorption of *OH resulted in the apparent change of metal atoms' electronic states with the d-band center shifting toward the Fermi level, thereby boosting reaction activity. The result should help promote the fundamental understanding of active sites in ORR catalysts and provide an effective approach to the design of highly efficient ORR catalysts on an atomic scale. (C) 2019 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. and Science Press. All rights reserved.
KeywordTOTAL-ENERGY CALCULATIONS ACTIVE-SITES ELECTROCATALYSTS CATALYSTS DESIGN IDENTIFICATION PERFORMANCE CARBON CON4
DOI10.1016/j.jechem.2019.08.009
Indexed BySCI ; EI
Language英语
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/33116
Collection中科院上海应用物理研究所2011-2020年
Affiliation1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201204, Peoples R China
2.Chinese Acad Sci, Shanghai Adv Res Inst, Zhangjiang Lab, Shanghai Synchrotron Radiat Facil, Shanghai 201210, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
4.Univ Sci & Technol China, iChEM Collaborat Innovat Ctr Chem Energy Mat, Dept Chem, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
5.ShanghaiTech Univ, Shanghai 201210, Peoples R China
Recommended Citation
GB/T 7714
Yang, YQ,Zhang, H,Liang, ZF,et al. Role of local coordination in bimetallic sites for oxygen reduction: A theoretical analysis[J]. JOURNAL OF ENERGY CHEMISTRY,2020,44:131-137.
APA Yang, YQ.,Zhang, H.,Liang, ZF.,Yin, YR.,Mei, BB.,...&Zhu, ZY.(2020).Role of local coordination in bimetallic sites for oxygen reduction: A theoretical analysis.JOURNAL OF ENERGY CHEMISTRY,44,131-137.
MLA Yang, YQ,et al."Role of local coordination in bimetallic sites for oxygen reduction: A theoretical analysis".JOURNAL OF ENERGY CHEMISTRY 44(2020):131-137.
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