首页|Jahn-Teller Effect Directed Bandgap Tuning of Birnessite for Pseudocapacitive Application

Jahn-Teller Effect Directed Bandgap Tuning of Birnessite for Pseudocapacitive Application

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Birnessite MxMnO2(M=Na+,K+,etc.)has emerged as a promising alternative to the classical MnO2 material owing to its improved pseudocapacitive performance for energy storage.Understanding their structure-property correlation is essential for the development and application of advanced supercapacitors.Herein,we adopt the crystal field theory and density functional simulation to reveal the structural dependence of the pseudocapacitive property of KxMnO2.Attributing to the Jahn-Teller effect of Mn3+,the bandgap of KxMnO2 can be tuned by changing the x value(i.e.,the Mn(Ⅲ)/Mn(Ⅳ)ratio).Then,we design a narrow-bandgap K0.25MnO2(0.84 eV),which affords a high capacitance of 415 F g-1 at 1 A g-1 and a desirable rate capability of 293 F g-1 at 20 A g-1.Operando Raman spectroscopy confirms that the Jahn-Teller induced structure evolution of[MnO6]octahedron accounts for the superior pseudocapacitive behavior of K0.25MnO2.This finding offers theoretical guidance to the design and application of birnessite materials for pseudocapacitors.

birnessitecharge storageJahn-Teller effectmanganese dioxidesupercapacitor

Sheng Zhu、Yuechao Wang、Jinshu Zhang、Jian Sheng、Feng Yang、Meng Wang、Jiangfeng Ni、Hong Jiang、Yan Li

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Beijing National Laboratory for Molecular Sciences,Key Laboratory for the Physics and Chemistry of Nanodevices,State Key Laboratory of Rare Earth Materials Chemistry and Applications,College of Chemistry and Molecular Engineering,Peking University,Beijing 100871,China

Institute of Molecular Science,Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry,Shanxi University,Taiyuan 030006,China

Beijing National Laboratory for Molecular Sciences,Institute of Theoretical and Computational Chemistry,College of Chemistry and Molecular Engineering Peking University,Beijing 100871,China

School of Physical Science and Technology,Center for Energy Conversion Materials & Physics(CECMP),Jiangsu Key Laboratory of Thin Films,Soochow University,Suzhou 215006,China

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科技部项目国家自然科学基金国家自然科学基金国家自然科学基金International cooperation and Exchanges NSFC北京市分子科学国家实验室项目江苏省自然科学基金Fundamental Research Program of Shanxi Province

2016YFA020190421631002521722195187219222120102004BNLMS-CXTD-202001BK20180002202103021223019

2023

能源与环境材料(英文)

能源与环境材料(英文)

CSCD
ISSN:
年,卷(期):2023.6(3)
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