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Title: Computational insight into the capacitive performance of graphene edge planes

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Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Carbon; Journal Volume: 116; Journal Issue: C; Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia
Country of Publication:
United States
catalysis (heterogeneous), solar (fuels), energy storage (including batteries and capacitors), hydrogen and fuel cells, electrodes - solar, mechanical behavior, charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Zhan, Cheng, Zhang, Yu, Cummings, Peter T., and Jiang, De-en. Computational insight into the capacitive performance of graphene edge planes. United States: N. p., 2017. Web. doi:10.1016/j.carbon.2017.01.104.
Zhan, Cheng, Zhang, Yu, Cummings, Peter T., & Jiang, De-en. Computational insight into the capacitive performance of graphene edge planes. United States. doi:10.1016/j.carbon.2017.01.104.
Zhan, Cheng, Zhang, Yu, Cummings, Peter T., and Jiang, De-en. 2017. "Computational insight into the capacitive performance of graphene edge planes". United States. doi:10.1016/j.carbon.2017.01.104.
title = {Computational insight into the capacitive performance of graphene edge planes},
author = {Zhan, Cheng and Zhang, Yu and Cummings, Peter T. and Jiang, De-en},
abstractNote = {},
doi = {10.1016/j.carbon.2017.01.104},
journal = {Carbon},
number = C,
volume = 116,
place = {United States},
year = 2017,
month = 5
  • Recent experiments have shown that electric double-layer capacitors utilizing electrodes consisting of graphene edge plane exhibit higher capacitance than graphene basal plane. However, theoretical understanding of this capacitance enhancement is still limited. Here we applied a self-consistent joint density functional theory calculation on the electrode/electrolyte interface and found that the capacitance of graphene edge plane depends on the edge type: zigzag edge has higher capacitance than armchair edge due to the difference in their electronic structures. We further examined the quantum, dielectric, and electric double-layer (EDL) contributions to the total capacitance of the edge-plane electrodes. Classical molecular dynamics simulation foundmore » that the edge planes have higher EDL capacitance than the basal plane due to better adsorption of counter-ions and higher solvent accessible surface area. Finally, our work therefore has elucidated the capacitive energy storage in graphene edge planes that take into account both the electrode's electronic structure and the EDL structure.« less
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  • The bias-enhanced nucleation of diamond on Si(100) is studied by angle-dependent x-ray absorption near-edge spectroscopy (XANES). During diamond nucleation, a graphitic phase is also detected. The angle dependence of the XANES signal shows that the graphitic basal planes are oriented perpendicular to the surface. Implications of this result on the mechanism of bias-enhanced nucleation are discussed.{copyright} {ital 1998 American Institute of Physics.}