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Surface Electronegativity as an Activity Descriptor to Screen Oxygen Evolution Reaction Catalysts of Li-O-2 Battery
Zhao, XL; Gu, F; Wang, YW; Peng, ZQ; Liu, JJ
2020-06-17
Source PublicationACS APPLIED MATERIALS & INTERFACES
ISSN1944-8244
Issue24Pages:27166
SubtypeArticle
AbstractThe development of active electrocatalysts for enhancing Li2O2 decomposition kinetics plays an important role in reducing the overpotential of Li-O-2 batteries. However, a catalytic descriptor is not established due to the difficult characterization of the charge transfer between Li2O2 and the catalyst. Here, we employ first-principles thermodynamic calculations to study the electrocatalytic mechanism of 4d transition metals. We found that charge acceptation and donation capacities of catalysts, defined as surface electron affinity (V-SEA) and surface ionic potential (V-SIP), take cooperative responsibilities for the activation of Li-O-2 bonds and the reduction of desorption barriers of Li+ and O-2, respectively. Therefore, we define surface electronegativity V-SE (V-SE (V-SEA + V-SIP)/2), which exhibits a volcano curve with a reduced charge overpotential, as the catalytic descriptor. We identified those catalysts with surface electronegativities of 1.7-2.2 V to have highly catalytic activities in the reduction of the charge overpotential, which are well verified by previous experimental data. The present study opens a wide avenue in the development of high-activity catalysts for interfacial electrocatalysts by an effective descriptor.
DOI10.1021/acsami.0c04814
WOS KeywordREDUCTION REACTION ; AIR BATTERIES ; LITHIUM ; OXIDATION ; ELECTRODE ; KINETICS ; LI2O2 ; MECHANISMS ; TRANSITION ; ADSORPTION
Language英语
WOS Research AreaScience & Technology - Other Topics ; Materials Science
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/27971
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Zhao, XL,Gu, F,Wang, YW,et al. Surface Electronegativity as an Activity Descriptor to Screen Oxygen Evolution Reaction Catalysts of Li-O-2 Battery[J]. ACS APPLIED MATERIALS & INTERFACES,2020(24):27166.
APA Zhao, XL,Gu, F,Wang, YW,Peng, ZQ,&Liu, JJ.(2020).Surface Electronegativity as an Activity Descriptor to Screen Oxygen Evolution Reaction Catalysts of Li-O-2 Battery.ACS APPLIED MATERIALS & INTERFACES(24),27166.
MLA Zhao, XL,et al."Surface Electronegativity as an Activity Descriptor to Screen Oxygen Evolution Reaction Catalysts of Li-O-2 Battery".ACS APPLIED MATERIALS & INTERFACES .24(2020):27166.
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