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Density Functional Theory Calculations of the Quantum Capacitance of Graphene Oxide as a Supercapacitor Electrode.
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论文类型: 期刊论文
发表时间: 2018-01-01
发表刊物: Chemphyschem : a European journal of chemical physics and physical chemistry
收录刊物: PubMed、SCIE
卷号: 19
期号: 13
页面范围: 1579-1583
ISSN号: 1439-7641
关键字: density functional calculations; electrochemistry; graphene oxide; quantum capacitance; supercapacitors
摘要: Graphene oxide has become an attractive electrode-material candidate for supercapacitors thanks to its higher specific capacitance compared to graphene. The quantum capacitance makes relative contributions to the specific capacitance, which is considered as the major limitation of graphene electrodes, while the quantum capacitance of graphene oxide is rarely concerned. This study explores the quantum capacitance of graphene oxide, which bears epoxy and hydroxyl groups on its basal plane, by employing density functional theory (DFT) calculations. The results demonstrate that the total density of states near the Fermi level is significantly enhanced by introducing oxygen-containing groups, which is beneficial for the improvement of the quantum capacitance. Moreover, the quantum capacitances of the graphene oxide with different concentrations of these two oxygen-containing groups are compared, revealing that more epoxy and hydroxyl groups result in a higher quantum capacitance. Notably, the hydroxyl concentration has a considerable effect on the capacitive behavior. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

蹇锡高

教授   博士生导师   硕士生导师

性别: 男

毕业院校:大连工学院

学位: 硕士

所在单位:化工学院

学科:高分子材料. 高分子化学与物理. 膜科学与技术

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