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Title: Using defects to store energy in materials – a computational study

Abstract

Energy storage occurs in a variety of physical and chemical processes. In particular, defects in materials can be regarded as energy storage units since they are long-lived and require energy to be formed. Here, we investigate energy storage in non-equilibrium populations of materials defects, such as those generated by bombardment or irradiation. We first estimate upper limits and trends for energy storage using defects. First-principles calculations are then employed to compute the stored energy in the most promising elemental materials, including tungsten, silicon, graphite, diamond and graphene, for point defects such as vacancies, interstitials and Frenkel pairs. We find that defect concentrations achievable experimentally (~0.1–1 at.%) can store large energies per volume and weight, up to ~5 MJ/L and 1.5 MJ/kg for covalent materials. Engineering challenges and proof-of-concept devices for storing and releasing energy with defects are discussed. Our work demonstrates the potential of storing energy using defects in materials.

Authors:
 [1];  [1]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States). Dept. of Applied Physics and Materials Science
Publication Date:
Research Org.:
California Inst. of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1490407
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; applied physics; materials for energy and catalysis

Citation Formats

Lu, I-Te, and Bernardi, Marco. Using defects to store energy in materials – a computational study. United States: N. p., 2017. Web. doi:10.1038/s41598-017-01434-8.
Lu, I-Te, & Bernardi, Marco. Using defects to store energy in materials – a computational study. United States. doi:10.1038/s41598-017-01434-8.
Lu, I-Te, and Bernardi, Marco. Tue . "Using defects to store energy in materials – a computational study". United States. doi:10.1038/s41598-017-01434-8. https://www.osti.gov/servlets/purl/1490407.
@article{osti_1490407,
title = {Using defects to store energy in materials – a computational study},
author = {Lu, I-Te and Bernardi, Marco},
abstractNote = {Energy storage occurs in a variety of physical and chemical processes. In particular, defects in materials can be regarded as energy storage units since they are long-lived and require energy to be formed. Here, we investigate energy storage in non-equilibrium populations of materials defects, such as those generated by bombardment or irradiation. We first estimate upper limits and trends for energy storage using defects. First-principles calculations are then employed to compute the stored energy in the most promising elemental materials, including tungsten, silicon, graphite, diamond and graphene, for point defects such as vacancies, interstitials and Frenkel pairs. We find that defect concentrations achievable experimentally (~0.1–1 at.%) can store large energies per volume and weight, up to ~5 MJ/L and 1.5 MJ/kg for covalent materials. Engineering challenges and proof-of-concept devices for storing and releasing energy with defects are discussed. Our work demonstrates the potential of storing energy using defects in materials.},
doi = {10.1038/s41598-017-01434-8},
journal = {Scientific Reports},
number = ,
volume = 7,
place = {United States},
year = {2017},
month = {6}
}

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Cited by: 4 works
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Figures / Tables:

Figure 1 Figure 1: Defects considered in this work, including (a) vacancy, (b) interstitial and (c) Frenkel pair defects in a bulk crystal, and (d) Stone-Wales (SW) defects in graphene. Interstitial and SW defects are indicated by red atoms, and vacancies by red empty circles.

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Works referenced in this record:

Strong Photoluminescence Enhancement of MoS 2 through Defect Engineering and Oxygen Bonding
journal, May 2014

  • Nan, Haiyan; Wang, Zilu; Wang, Wenhui
  • ACS Nano, Vol. 8, Issue 6
  • DOI: 10.1021/nn500532f

The Theory of Defect Concentration in Crystals
journal, January 1954


Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies
journal, November 2015

  • Li, Hong; Tsai, Charlie; Koh, Ai Leen
  • Nature Materials, Vol. 15, Issue 1
  • DOI: 10.1038/nmat4465

Templated assembly of photoswitches significantly increases the energy-storage capacity of solar thermal fuels
journal, April 2014

  • Kucharski, Timothy J.; Ferralis, Nicola; Kolpak, Alexie M.
  • Nature Chemistry, Vol. 6, Issue 5
  • DOI: 10.1038/nchem.1918

Issues and challenges facing rechargeable lithium batteries
journal, November 2001

  • Tarascon, J.-M.; Armand, M.
  • Nature, Vol. 414, Issue 6861, p. 359-367
  • DOI: 10.1038/35104644

Review—Electromobility: Batteries or Fuel Cells?
journal, January 2015

  • Gröger, Oliver; Gasteiger, Hubert A.; Suchsland, Jens-Peter
  • Journal of The Electrochemical Society, Vol. 162, Issue 14
  • DOI: 10.1149/2.0211514jes

Metastable Frenkel Pair Defect in Graphite: Source of Wigner Energy?
journal, July 2003


Recovery of close Frenkel pairs produced by low energy recoils in SiC
journal, October 2003

  • Gao, F.; Weber, W. J.
  • Journal of Applied Physics, Vol. 94, Issue 7
  • DOI: 10.1063/1.1605254

Azobenzene-Functionalized Carbon Nanotubes As High-Energy Density Solar Thermal Fuels
journal, August 2011

  • Kolpak, Alexie M.; Grossman, Jeffrey C.
  • Nano Letters, Vol. 11, Issue 8
  • DOI: 10.1021/nl201357n

Basic mechanisms of Frenkel pair recombinations in UO 2 fluorite structure calculated by molecular dynamics simulations
journal, July 2008


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation
journal, June 1986


Wigner defects bridge the graphite gap
journal, April 2003

  • Telling, Rob H.; Ewels, Chris P.; El-Barbary, Ahlam A.
  • Nature Materials, Vol. 2, Issue 5
  • DOI: 10.1038/nmat876

Irradiation-induced amorphization of graphite
journal, December 1995


Spatial control of defect creation in graphene at the nanoscale
journal, January 2012

  • Robertson, Alex W.; Allen, Christopher S.; Wu, Yimin A.
  • Nature Communications, Vol. 3, Issue 1
  • DOI: 10.1038/ncomms2141

Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures
journal, January 2014


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Direct combustion of recyclable metal fuels for zero-carbon heat and power
journal, December 2015


Abnormal drop in electrical resistivity with impurity doping of single-crystal Ag
journal, June 2014

  • Kim, Ji Young; Oh, Min-Wook; Lee, Seunghun
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep05450

Production of Vacancies by Laser Bombardment
journal, September 1971

  • Metz, S. A.; Smidt, F. A.
  • Applied Physics Letters, Vol. 19, Issue 6
  • DOI: 10.1063/1.1653886

Density Functional Theory Models for Radiation Damage
journal, July 2013


Color Centers in Alkali Halide Crystals
journal, July 1946


Boosting Thermoelectric Performance by Controlled Defect Chemistry Engineering in Ta-Substituted Strontium Titanate
journal, July 2015


Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Microscopic Description of the Irradiation-Induced Amorphization in Silicon
journal, September 2003


Spontaneous recombination volumes of Frenkel defects in neutron-irradiated non-fcc metals
journal, January 1979


Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Stored Energy in the Graphite of Power-Producing Reactors
journal, February 1962

  • Bell, J. C.; Bridge, H.; Cottrell, A. H.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 254, Issue 1043
  • DOI: 10.1098/rsta.1962.0002

Irradiation effects in carbon nanotubes
journal, February 2004

  • Krasheninnikov, A. V.; Nordlund, K.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 216
  • DOI: 10.1016/j.nimb.2003.11.061

Materials Challenges Facing Electrical Energy Storage
journal, April 2008


Radiation defects in graphite
journal, November 2007


Energy released at high temperature by irradiated graphite
journal, May 1966


The role of vacancies and defects in Na0.44MnO2 nanowire catalysts for lithium–oxygen batteries
journal, January 2012

  • Lee, Jin-Hyon; Black, Robert; Popov, Guerman
  • Energy & Environmental Science, Vol. 5, Issue 11
  • DOI: 10.1039/c2ee21543h

Stone-Wales-type transformations in carbon nanostructures driven by electron irradiation
journal, June 2011


A Membrane-Free Ferrocene-Based High-Rate Semiliquid Battery
journal, May 2015


Transient annealing of semiconductors by laser, electron beam and radiant heating techniques
journal, August 1985


Neutron bombardment of single wall carbon nanohorn (SWCNH): DSC determination of the stored Wigner-Szilard energy
journal, January 2014

  • Cataldo, Franco; Iglesias-Groth, Susana; Hafez, Yaser
  • Journal of Radioanalytical and Nuclear Chemistry, Vol. 299, Issue 3
  • DOI: 10.1007/s10967-013-2893-0

The Windscale reactor accident—50 years on
journal, August 2007


Theoretical study of the recombination of Frenkel pairs in irradiated silicon carbide
journal, February 2007


High Electron Mobility of Nb-Doped SrTiO 3 Films Stemming from Rod-Type Sr Vacancy Clusters
journal, October 2015


Recent Advances in Design and Fabrication of Electrochemical Supercapacitors with High Energy Densities
journal, December 2013


Solid-State Solar Thermal Fuels for Heat Release Applications
journal, December 2015

  • Zhitomirsky, David; Cho, Eugene; Grossman, Jeffrey C.
  • Advanced Energy Materials, Vol. 6, Issue 6
  • DOI: 10.1002/aenm.201502006

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.