Next Article in Journal
Kinetic and Mechanistic Study on Catalytic Decomposition of Hydrogen Peroxide on Carbon-Nanodots/Graphitic Carbon Nitride Composite
Next Article in Special Issue
H2 Thermal Desorption Spectra on Pt(111): A Density Functional Theory and Kinetic Monte Carlo Simulation Study
Previous Article in Journal
Novel Magnetically-Recyclable, Nitrogen-Doped Fe3O4@Pd NPs for Suzuki–Miyaura Coupling and Their Application in the Synthesis of Crizotinib
Previous Article in Special Issue
Straightforward Design for Phenoxy-Imine Catalytic Activity in Ethylene Polymerization: Theoretical Prediction
Open AccessArticle

Theoretical Study on the Quantum Capacitance Origin of Graphene Cathodes in Lithium Ion Capacitors

1
CAS Key Laboratory of Carbon Materials, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, Shanxi, China
2
College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030001, Shanxi, China
*
Author to whom correspondence should be addressed.
Catalysts 2018, 8(10), 444; https://doi.org/10.3390/catal8100444
Received: 4 September 2018 / Revised: 30 September 2018 / Accepted: 3 October 2018 / Published: 11 October 2018
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
Quantum capacitance (QC) is a very important character of the graphene cathode in lithium ion capacitors (LIC), which is a novel kind of electrochemical energy conversion and storage device. However, the QC electronic origin of the graphene cathode, which will affect the electrochemical reaction at the electrode/electrolyte interface, is still unclear. In this article, the QC of various kinds of graphene cathode is investigated systematically by DFT calculation. It was found that the value and origin of QC strongly depend on the defects and alien atoms of graphene. Graphene with pentagon defects possesses a higher QC than pristine graphene due to the contribution from the electronic states localized at the carbon pentagon. The introduction of graphitic B can contribute to QC, while graphitic N and P does not work in the voltage range of the LIC cathode. Single vacant defect graphene and pyrrolic N-doped graphene demonstrate very high QC due to the presence of states associated with the σ orbital of unbonded carbon atoms. However, pyridinic graphene shows an even higher QC because of the states from the N atom. For the residual O in graphene, its QC mainly originated from the pz states of carbon atoms and the effect of O, especially the O in bridged oxygen functional group (–COC–), is very limited. These results provide new insight into further study of the catalytic behavior and the design of a high performance graphene cathode for LIC. View Full-Text
Keywords: DFT calculations; defect; doping; quantum capacitance; graphene DFT calculations; defect; doping; quantum capacitance; graphene
Show Figures

Figure 1

MDPI and ACS Style

Su, F.; Huo, L.; Kong, Q.; Xie, L.; Chen, C. Theoretical Study on the Quantum Capacitance Origin of Graphene Cathodes in Lithium Ion Capacitors. Catalysts 2018, 8, 444. https://doi.org/10.3390/catal8100444

AMA Style

Su F, Huo L, Kong Q, Xie L, Chen C. Theoretical Study on the Quantum Capacitance Origin of Graphene Cathodes in Lithium Ion Capacitors. Catalysts. 2018; 8(10):444. https://doi.org/10.3390/catal8100444

Chicago/Turabian Style

Su, Fangyuan; Huo, Li; Kong, Qingqiang; Xie, Lijing; Chen, Chengmeng. 2018. "Theoretical Study on the Quantum Capacitance Origin of Graphene Cathodes in Lithium Ion Capacitors" Catalysts 8, no. 10: 444. https://doi.org/10.3390/catal8100444

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop