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Cooperative Effect of Multiple Active Sites and Hierarchical Chemical Bonds in Metal-Organic Compounds for Improving Cathode Performance
Zhao, XL; Cui, MN; Ma, C; Qiu, WJ; Wang, YW; Song, EH; Wang, KX; Liu, JJ
2020-02-01
Source PublicationACS ENERGY LETTERS
ISSN2380-8195
Issue2Pages:477
SubtypeArticle
AbstractMetal-organic cathode compounds with low solubility and more viable eco-efficient production still suffer from relatively low voltage and limited discharge capacity because their redox reactions solely rely on active organic functional groups or metal clusters. Here, a metal-organic compound Cu-2(p-O2NC6H4CO2)(4)(EtO)(2) was demonstrated to have high capacity of 243 mA h g(-1) and high-voltage plateaus of 3.66, 3.15, 2.25, and 2.08 V vs Li+/Li through first-principles calculations. Electronic structure analysis reveals Cu2+ <-> Cux+ (1 < x < 2) and Oy- (1 < y < 2) <-> O2- in a metal-ligand moiety and N5+ <-> Nx+ (4 < x < 5) and O2- <-> Oz- (1 < z < 2) in -NO2 groups, achieving high voltage and capacity by operating cooperative cationic-anionic redox reactions based on multiple active sites and hierarchical chemical bonds. Furthermore, the Cu-2(p-O2NC6H4CO2)(4)(EtO)(2) is also predicted to have good electrochemical reversibility because the cationic conversion reaction is inhibited by a higher-voltage anionic reaction and hierarchical chemical bonds of [MO5](n-). The present study provides a strategy to design metal-organic cathode compounds with high performance.
DOI10.1021/acsenergylett.9b02630
WOS KeywordLITHIUM-ION BATTERIES ; GENERALIZED GRADIENT APPROXIMATION ; TOTAL-ENERGY CALCULATIONS ; LIGAND REDOX ACTIVITIES ; FRAMEWORKS ; COEXISTENCE ; CHEMISTRY ; ELECTRODE ; STORAGE ; DICARBOXYLATE
Language英语
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels ; Science & Technology - Other Topics ; Materials Science
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/28334
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Zhao, XL,Cui, MN,Ma, C,et al. Cooperative Effect of Multiple Active Sites and Hierarchical Chemical Bonds in Metal-Organic Compounds for Improving Cathode Performance[J]. ACS ENERGY LETTERS,2020(2):477.
APA Zhao, XL.,Cui, MN.,Ma, C.,Qiu, WJ.,Wang, YW.,...&Liu, JJ.(2020).Cooperative Effect of Multiple Active Sites and Hierarchical Chemical Bonds in Metal-Organic Compounds for Improving Cathode Performance.ACS ENERGY LETTERS(2),477.
MLA Zhao, XL,et al."Cooperative Effect of Multiple Active Sites and Hierarchical Chemical Bonds in Metal-Organic Compounds for Improving Cathode Performance".ACS ENERGY LETTERS .2(2020):477.
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