Capacitive charge storage at an electrified interface investigated via direct first-principles simulations [Direct Simulation of Capacitive Charging of Graphene and Implications for Supercapacitor Design]

Radin, Maxwell D.; Ogitsu, Tadashi; Biener, Juergen; Otani, Minoru; Wood, Brandon C.

doi:10.1103/PhysRevB.91.125415

Title: Capacitive charge storage at an electrified interface investigated via direct first-principles simulations [Direct Simulation of Capacitive Charging of Graphene and Implications for Supercapacitor Design]

Journal Article · Wed Mar 11 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.125415· OSTI ID:1325876

Radin, Maxwell D. ^[1]; Ogitsu, Tadashi ^[2]; Biener, Juergen ^[2]; Otani, Minoru ^[3]; Wood, Brandon C. ^[2]

Univ. of Michigan, Ann Arbor, MI (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
National Institute of Advanced Industrial Science and Technology, Tsukuba (Japan)

Understanding the impact of interfacial electric fields on electronic structure is crucial to improving the performance of materials in applications based on charged interfaces. Supercapacitors store energy directly in the strong interfacial field between a solid electrode and a liquid electrolyte; however, the complex interplay between the two is often poorly understood, particularly for emerging low-dimensional electrode materials that possess unconventional electronic structure. Typical descriptions tend to neglect the specific electrode-electrolyte interaction, approximating the intrinsic “quantum capacitance” of the electrode in terms of a fixed electronic density of states. Instead, we introduce a more accurate first-principles approach for directly simulating charge storage in model capacitors using the effective screening medium method, which implicitly accounts for the presence of the interfacial electric field. Applying this approach to graphene supercapacitor electrodes, we find that results differ significantly from the predictions of fixed-band models, leading to improved consistency with experimentally reported capacitive behavior. The differences are traced to two key factors: the inhomogeneous distribution of stored charge due to poor electronic screening and interfacial contributions from the specific interaction with the electrolyte. Lastly, our results are used to revise the conventional definition of quantum capacitance and to provide general strategies for improving electrochemical charge storage, particularly in graphene and similar low-dimensional materials.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344; 12-ERD-035

OSTI ID:: 1325876

Alternate ID(s):: OSTI ID: 1181178

Report Number(s):: LLNL-JRNL-659616; PRBMDO

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 12; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 22 works

Citation information provided by
Web of Science

References (40)

Metallic Few-Layered VS ₂ Ultrathin Nanosheets: High Two-Dimensional Conductivity for In-Plane Supercapacitors Feng, Jun; Sun, Xu; Wu, Changzheng Journal of the American Chemical Society, Vol. 133, Issue 44 https://doi.org/10.1021/ja207176c	journal	November 2011
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Origin of the dielectric dead layer in nanoscale capacitors Stengel, Massimiliano; Spaldin, Nicola A. Nature, Vol. 443, Issue 7112 https://doi.org/10.1038/nature05148	journal	October 2006
Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance Ando, Yasunobu; Gohda, Yoshihiro; Tsuneyuki, Shinji Chemical Physics Letters, Vol. 556 https://doi.org/10.1016/j.cplett.2012.11.062	journal	January 2013
Ionic-liquid materials for the electrochemical challenges of the future Armand, Michel; Endres, Frank; MacFarlane, Douglas R. Nature Materials, Vol. 8, Issue 8, p. 621-629 https://doi.org/10.1038/nmat2448	journal	July 2009
On the influence of polarization effects in predicting the interfacial structure and capacitance of graphene-like electrodes in ionic liquids Paek, Eunsu; Pak, Alexander J.; Hwang, Gyeong S. The Journal of Chemical Physics, Vol. 142, Issue 2 https://doi.org/10.1063/1.4905328	journal	January 2015
Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Chmiola, J. Science, Vol. 313, Issue 5794 https://doi.org/10.1126/science.1132195	journal	September 2006
Graphene-Based Ultracapacitors Stoller, Meryl D.; Park, Sungjin; Zhu, Yanwu Nano Letters, Vol. 8, Issue 10 https://doi.org/10.1021/nl802558y	journal	October 2008
Advanced carbon aerogels for energy applications Biener, Juergen; Stadermann, Michael; Suss, Matthew Energy & Environmental Science, Vol. 4, Issue 3, p. 656-667 https://doi.org/10.1039/c0ee00627k	journal	January 2011
Graphene based new energy materials Sun, Yiqing; Wu, Qiong; Shi, Gaoquan Energy & Environmental Science, Vol. 4, Issue 4 https://doi.org/10.1039/c0ee00683a	journal	January 2011
Carbon materials for supercapacitor application Frackowiak, Elzbieta Physical Chemistry Chemical Physics, Vol. 9, Issue 15 https://doi.org/10.1039/b618139m	journal	January 2007
Interaction phenomena in graphene seen through quantum capacitance Yu, G. L.; Jalil, R.; Belle, Branson Proceedings of the National Academy of Sciences, Vol. 110, Issue 9 https://doi.org/10.1073/pnas.1300599110	journal	February 2013
Specific Ion Effects at the Air/Water Interface Jungwirth, Pavel; Tobias, Douglas J. Chemical Reviews, Vol. 106, Issue 4 https://doi.org/10.1021/cr0403741	journal	April 2006
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Carbon Materials for Chemical Capacitive Energy Storage Zhai, Yunpu; Dou, Yuqian; Zhao, Dongyuan Advanced Materials, Vol. 23, Issue 42 https://doi.org/10.1002/adma.201100984	journal	September 2011
van der Waals Volumes and Radii Bondi, A. The Journal of Physical Chemistry, Vol. 68, Issue 3, p. 441-451 https://doi.org/10.1021/j100785a001	journal	March 1964
Carrier statistics and quantum capacitance of graphene sheets and ribbons Fang, Tian; Konar, Aniruddha; Xing, Huili Applied Physics Letters, Vol. 91, Issue 9 https://doi.org/10.1063/1.2776887	journal	August 2007
Band Structure of Graphite and de Haas-van Alphen Effect McClure, J. W. Physical Review, Vol. 108, Issue 3 https://doi.org/10.1103/PhysRev.108.612	journal	November 1957
3D Aperiodic Hierarchical Porous Graphitic Carbon Material for High-Rate Electrochemical Capacitive Energy Storage Wang, Da-Wei; Li, Feng; Liu, Min Angewandte Chemie International Edition, Vol. 47, Issue 2 https://doi.org/10.1002/anie.200702721	journal	January 2008
Observing the Quantization of Zero Mass Carriers in Graphene Miller, D. L.; Kubista, K. D.; Rutter, G. M. Science, Vol. 324, Issue 5929 https://doi.org/10.1126/science.1171810	journal	May 2009
Proof that $\frac{\partial E}{\partial n_{i}} = ε$ in density-functional theory Janak, J. F. Physical Review B, Vol. 18, Issue 12 https://doi.org/10.1103/PhysRevB.18.7165	journal	December 1978
Capacitance limits of high surface area activated carbons for double layer capacitors Barbieri, O.; Hahn, M.; Herzog, A. Carbon, Vol. 43, Issue 6 https://doi.org/10.1016/j.carbon.2005.01.001	journal	May 2005
Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond Thonhauser, T.; Cooper, Valentino R.; Li, Shen Physical Review B, Vol. 76, Issue 12 https://doi.org/10.1103/PhysRevB.76.125112	journal	September 2007
Electrochemical Double-Layer Capacitance of MoS[sub 2] Nanowall Films Soon, Jia Mei; Loh, Kian Ping Electrochemical and Solid-State Letters, Vol. 10, Issue 11 https://doi.org/10.1149/1.2778851	journal	January 2007
Supercapacitor Electrodes Based on Layered Tungsten Disulfide-Reduced Graphene Oxide Hybrids Synthesized by a Facile Hydrothermal Method Ratha, Satyajit; Rout, Chandra Sekhar ACS Applied Materials & Interfaces, Vol. 5, Issue 21 https://doi.org/10.1021/am403663f	journal	October 2013
Carbon properties and their role in supercapacitors Pandolfo, A. G.; Hollenkamp, A. F. Journal of Power Sources, Vol. 157, Issue 1, p. 11-27 https://doi.org/10.1016/j.jpowsour.2006.02.065	journal	June 2006
Measurements and microscopic model of quantum capacitance in graphene Xu, Huilong; Zhang, Zhiyong; Peng, Lian-Mao Applied Physics Letters, Vol. 98, Issue 13 https://doi.org/10.1063/1.3574011	journal	March 2011
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Román-Pérez, Guillermo; Soler, José M. Physical Review Letters, Vol. 103, Issue 9 https://doi.org/10.1103/PhysRevLett.103.096102	journal	August 2009
Density of States and Zero Landau Level Probed through Capacitance of Graphene Ponomarenko, L. A.; Yang, R.; Gorbachev, R. V. Physical Review Letters, Vol. 105, Issue 13 https://doi.org/10.1103/PhysRevLett.105.136801	journal	September 2010
Ionic liquids as electrolytes Galiński, Maciej; Lewandowski, Andrzej; Stępniak, Izabela Electrochimica Acta, Vol. 51, Issue 26 https://doi.org/10.1016/j.electacta.2006.03.016	journal	August 2006
Interfacial capacitance of single layer graphene Stoller, Meryl D.; Magnuson, Carl W.; Zhu, Yanwu Energy & Environmental Science, Vol. 4, Issue 11 https://doi.org/10.1039/c1ee02322e	journal	January 2011
Measurement of the quantum capacitance of graphene Xia, Jilin; Chen, Fang; Li, Jinghong Nature Nanotechnology, Vol. 4, Issue 8, p. 505-509 https://doi.org/10.1038/nnano.2009.177	journal	July 2009
Water Confined in Nanotubes and between Graphene Sheets: A First Principle Study Cicero, Giancarlo; Grossman, Jeffrey C.; Schwegler, Eric Journal of the American Chemical Society, Vol. 130, Issue 6 https://doi.org/10.1021/ja074418+	journal	January 2008
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto Chemical Reviews, Vol. 105, Issue 8 https://doi.org/10.1021/cr9904009	journal	August 2005
Quantum capacitance and density of states of graphene Dröscher, S.; Roulleau, P.; Molitor, F. Applied Physics Letters, Vol. 96, Issue 15 https://doi.org/10.1063/1.3391670	journal	April 2010
An interpretation of the double layer capacity of graphite electrodes in relation to the density of states at the Fermi level Gerischer, H. The Journal of Physical Chemistry, Vol. 89, Issue 20 https://doi.org/10.1021/j100266a020	journal	September 1985
Screening Length and Quantum Capacitance in Graphene by Scanning Probe Microscopy Giannazzo, F.; Sonde, S.; Raineri, V. Nano Letters, Vol. 9, Issue 1 https://doi.org/10.1021/nl801823n	journal	January 2009
Ultracapacitors: why, how, and where is the technology Burke, Andrew Journal of Power Sources, Vol. 91, Issue 1, p. 37-50 https://doi.org/10.1016/S0378-7753(00)00485-7	journal	November 2000
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach Otani, M.; Sugino, O. Physical Review B, Vol. 73, Issue 11 https://doi.org/10.1103/PhysRevB.73.115407	journal	March 2006
First-Principles-Inspired Design Strategies for Graphene-Based Supercapacitor Electrodes Wood, Brandon C.; Ogitsu, Tadashi; Otani, Minoru The Journal of Physical Chemistry C, Vol. 118, Issue 1 https://doi.org/10.1021/jp4044013	journal	December 2013

Cited By (2)

Computational Insights into Materials and Interfaces for Capacitive Energy Storage Zhan, Cheng; Lian, Cheng; Zhang, Yu Advanced Science, Vol. 4, Issue 7 https://doi.org/10.1002/advs.201700059	journal	April 2017
Theoretical Study on the Quantum Capacitance Origin of Graphene Cathodes in Lithium Ion Capacitors Su, Fangyuan; Huo, Li; Kong, Qingqiang Catalysts, Vol. 8, Issue 10 https://doi.org/10.3390/catal8100444	journal	October 2018

Similar Records

Origins and Implications of Interfacial Capacitance Enhancements in C₆₀-Modified Graphene Supercapacitors

Journal Article · Mon Oct 08 00:00:00 EDT 2018 · ACS Applied Materials and Interfaces · OSTI ID:1325876

Zhan, Cheng; Pham, Tuan Anh; Cerón, Maira R.; +7 more

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

Journal Article · Mon Apr 24 00:00:00 EDT 2017 · Advanced Science · OSTI ID:1325876

Zhan, Cheng; Lian, Cheng; Zhang, Yu; +7 more

Flexible MXene/Graphene Films for Ultrafast Supercapacitors with Outstanding Volumetric Capacitance

Journal Article · Fri Jun 30 00:00:00 EDT 2017 · Advanced Functional Materials · OSTI ID:1325876

Yan, Jun; Ren, Chang E.; Maleski, Kathleen; +5 more

Related Subjects

36 MATERIALS SCIENCE
77 NANOSCIENCE AND NANOTECHNOLOGY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
25 ENERGY STORAGE

Title: Capacitive charge storage at an electrified interface investigated via direct first-principles simulations [Direct Simulation of Capacitive Charging of Graphene and Implications for Supercapacitor Design]

Citation Formats

References (40)

Cited By (2)

Similar Records

Related Subjects