Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

Ponce, Victor; Galvez-Aranda, Diego E.; Seminario, Jorge M.

doi:10.1039/d0cp02851g

Title: Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

Abstract

Present Li-ion battery (LIB) technology requires strong improvements in performance, energy capacity, charging-time, and cost to expand their application to e-mobility and grid storage. Li-metal is one of the most promising materials to replace commercial anodes such as graphite because of its 10 times higher specific capacity. However, Li-metal has high reactivity with commercial liquid electrolytes; thus, new solid materials are proposed to replace liquid electrolytes when Li-metal anodes are used. We present a theoretical analysis of the charging process in a full nanobattery, containing a LiCoO₂ cathode, a Li₇P2S₈I solid-state electrolyte (SSE), a Li-metal anode as well as Al and Cu collectors for the cathode and anode, respectively. In addition, we added a Li₃P/Li₂S film as a solid electrolyte interphase (SEI) layer between the Li-anode and SSE. Thus, we focus this study on the SEI and SSE. We simulated the charging of the nanobattery with an external voltage by applying an electric field. We estimated temperature profiles within the nanobattery and analyzed Li-ion transport through the SSE and SEI. Here, we observed a slight temperature rise at the SEI due to reactions forming $$PS_{3}^{–}$$ and $$P_{2}S_{7}^{4}$$$$^{–}$$ fragments at the interfaces; however, this temperature profile changes due to the charging current under the presence of the external electric field ε = 0.75 V Å^–1. Without the external field, the calculated open-circuit voltage (OCV) was 3.86 V for the battery, which is within the range of values of commercial cobalt-based LIBs. This voltage implies a spontaneous fall of available Li-ions from the anode to the cathode (during discharge). The charge of this nanobattery requires overcoming the OCV plus an additional voltage that determines the charging current. Thus, we applied an external potential able to neutralize the OCV, plus an additional 1.6 V to induce the transport of Li⁺ from the cathode up to the anode. Several interesting details about Li⁺ transport paths through the SSE and SEI are discussed.

Authors:

^[1]; Galvez-Aranda, Diego E. ^[1];

^[1]

Texas A & M Univ., College Station, TX (United States)

Publication Date:: Mon Nov 16 00:00:00 EST 2020

Research Org.:: Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office; USDOE

OSTI Identifier:: 1838937

Alternate Identifier(s):: OSTI ID: 1755981

Grant/Contract Number:: EE0008210; EE0007766

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 23; Journal Issue: 1; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 25 ENERGY STORAGE

Citation Formats


                    Ponce, Victor, Galvez-Aranda, Diego E., and Seminario, Jorge M. Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field.  United States: N. p., 2020. 
Web.  doi:10.1039/d0cp02851g.

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                    Ponce, Victor, Galvez-Aranda, Diego E., & Seminario, Jorge M. Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field.  United States.  https://doi.org/10.1039/d0cp02851g

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                    Ponce, Victor, Galvez-Aranda, Diego E., and Seminario, Jorge M. Mon .  
"Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field".  United States.  https://doi.org/10.1039/d0cp02851g.  https://www.osti.gov/servlets/purl/1838937.

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@article{osti_1838937,

  title        = {Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field},

  author       = {Ponce, Victor and Galvez-Aranda, Diego E. and Seminario, Jorge M.},

  abstractNote = {Present Li-ion battery (LIB) technology requires strong improvements in performance, energy capacity, charging-time, and cost to expand their application to e-mobility and grid storage. Li-metal is one of the most promising materials to replace commercial anodes such as graphite because of its 10 times higher specific capacity. However, Li-metal has high reactivity with commercial liquid electrolytes; thus, new solid materials are proposed to replace liquid electrolytes when Li-metal anodes are used. We present a theoretical analysis of the charging process in a full nanobattery, containing a LiCoO2 cathode, a Li7P2S8I solid-state electrolyte (SSE), a Li-metal anode as well as Al and Cu collectors for the cathode and anode, respectively. In addition, we added a Li3P/Li2S film as a solid electrolyte interphase (SEI) layer between the Li-anode and SSE. Thus, we focus this study on the SEI and SSE. We simulated the charging of the nanobattery with an external voltage by applying an electric field. We estimated temperature profiles within the nanobattery and analyzed Li-ion transport through the SSE and SEI. Here, we observed a slight temperature rise at the SEI due to reactions forming $PS_{3}^{–}$ and $P_{2}S_{7}^{4}$$^{–}$ fragments at the interfaces; however, this temperature profile changes due to the charging current under the presence of the external electric field ε = 0.75 V Å–1. Without the external field, the calculated open-circuit voltage (OCV) was 3.86 V for the battery, which is within the range of values of commercial cobalt-based LIBs. This voltage implies a spontaneous fall of available Li-ions from the anode to the cathode (during discharge). The charge of this nanobattery requires overcoming the OCV plus an additional voltage that determines the charging current. Thus, we applied an external potential able to neutralize the OCV, plus an additional 1.6 V to induce the transport of Li+ from the cathode up to the anode. Several interesting details about Li+ transport paths through the SSE and SEI are discussed.},

  doi          = {10.1039/d0cp02851g},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 1,

  volume       = 23,

  place        = {United States},

  year         = {Mon Nov 16 00:00:00 EST 2020},

  month        = {Mon Nov 16 00:00:00 EST 2020}

}

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Title: Analysis of an all-solid state nanobattery using molecular dynamics simulations under an external electric field

Abstract

Citation Formats

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Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study journal, November 2016

Rational Syntheses and Structural Characterization of Sulfur-Rich Phosphorus Polysulfides: α-P2S7 and β-P2S7 journal, September 2011

High-Energy-Density Solid-Electrolyte-Based Liquid Li-S and Li-Se Batteries journal, January 2020

Solid Electrolyte: the Key for High-Voltage Lithium Batteries journal, October 2014

Hoover NPT dynamics for systems varying in shape and size journal, February 1993

Dynamics of homogeneous nucleation journal, October 2015

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction journal, May 1994

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals journal, January 1985

The role of energy storage in deep decarbonization of electricity production journal, July 2019

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

XPS Analysis of Lithium Surfaces Following Immersion in Various Solvents Containing LiBF[sub 4] journal, January 1995

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material journal, December 2011

A Leap-frog Algorithm for Stochastic Dynamics journal, March 1988

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal, May 1992

An introduction to the thermodynamic and macrostate levels of nonequivalent ensembles journal, September 2004

Overcharge reaction of lithium-ion batteries journal, August 2005

Preparation of Li7P2S8I Solid Electrolyte and Its Application in All-Solid-State Lithium-Ion Batteries with Graphite Anode journal, April 2019

High-power all-solid-state batteries using sulfide superionic conductors journal, March 2016

Systematic molecular dynamics studies of liquid N,N-dimethylformamide using optimized rigid force fields: Investigation of the thermodynamic, structural, transport and dynamic properties journal, May 2000

Effect of surface modification using various acids on electrodeposition of lithium journal, June 1995

Second wind of the Dulong-Petit law at a quantum critical point journal, October 2010

XPS study of lithium surface after contact with lithium-salt doped polymer electrolytes journal, March 2001

Shadow Hamiltonian in classical NVE molecular dynamics simulations: A path to long time stability journal, January 2020

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study journal, January 2019

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

A molecular dynamics method for simulations in the canonical ensemble journal, June 1984

Exploring interfacial stability of solid-state electrolytes at the lithium-metal anode surface journal, August 2018

Generalized gradient approximation for the exchange-correlation hole of a many-electron system journal, December 1996

Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations journal, June 2017

Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes journal, August 2016

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications journal, October 2019

Dissociation of Liquid Silica at High Pressures and Temperatures journal, July 2006

Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes journal, August 2019

X-Ray Photoelectron Spectroscopic Analysis and Scanning Electron Microscopic Observation of the Lithium Surface Immersed in Nonaqueous Solvents journal, January 1994

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg journal, January 1985

Thermodynamic versus statistical nonequivalence of ensembles for the mean-field Blume–Emery–Griffiths model journal, April 2004

First-Principles Characterization of the Unknown Crystal Structure and Ionic Conductivity of Li 7 P 2 S 8 I as a Solid Electrolyte for High-Voltage Li Ion Batteries journal, June 2016

Ab Initio Study of the Interface of the Solid-State Electrolyte Li 9 N 2 Cl 3 with a Li-Metal Electrode journal, January 2019

XPS analysis for the lithium surface immersed in γ-butyrolactone containing various salts journal, May 1995

A Mixed Lithium‐Ion Conductive Li 2 S/Li 2 Se Protection Layer for Stable Lithium Metal Anode journal, April 2020

Possible Polymerization of PS 4 at a Li 3 PS 4 /FePO 4 Interface with Reduction of the FePO 4 Phase journal, April 2017

XPS analysis of a lithium surface immersed in propylene carbonate solution containing various salts journal, July 1992

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

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

Controlling Dendrite Growth in Solid-State Electrolytes journal, February 2020

An Iodide-Based Li 7 P 2 S 8 I Superionic Conductor journal, January 2015

Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery journal, March 2017

Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi journal, January 1985

Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial journal, March 2003

Energy distribution function for the NVT canonical ensemble journal, April 1981

Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics journal, January 2018

Structure-based virtual screening to identify novel carnitine acetyltransferase activators journal, November 2020

Heat capacity and the equipartition theorem journal, December 1972

Investigation of the influence of lattice anharmonicity on the heat capacities of diamond, silicon, and germanium journal, March 2017

VMD: Visual molecular dynamics journal, February 1996

Self-assembly of supported lipid multi-bilayers investigated by time-resolved X-ray diffraction journal, November 2020

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics journal, July 2016

Orientation dependence of Li–ion diffusion kinetics in LiCoO2 thin films prepared by RF magnetron sputtering
journal, May 2008

Generalized Polak-Ribi�re algorithm
journal, November 1992

Dendrite formation in silicon anodes of lithium-ion batteries
journal, January 2018

Batteries: Getting solid
journal, April 2016

Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics
journal, September 2018

Chemical Reaction of Lithium Surface during Immersion in LiClO4 or LiPF6 / DEC Electrolyte
journal, June 1997

Surface characterization of emulsified lithium powder electrode
journal, November 2004

Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study
journal, November 2016

Rational Syntheses and Structural Characterization of Sulfur-Rich Phosphorus Polysulfides: α-P2S7 and β-P2S7
journal, September 2011

High-Energy-Density Solid-Electrolyte-Based Liquid Li-S and Li-Se Batteries
journal, January 2020

Solid Electrolyte: the Key for High-Voltage Lithium Batteries
journal, October 2014

Hoover NPT dynamics for systems varying in shape and size
journal, February 1993

Dynamics of homogeneous nucleation
journal, October 2015

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H ₂ →H ₂ +H reaction
journal, May 1994

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985

The role of energy storage in deep decarbonization of electricity production
journal, July 2019

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

XPS Analysis of Lithium Surfaces Following Immersion in Various Solvents Containing LiBF[sub 4]
journal, January 1995

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

First Principles Study of the Li₁₀GeP₂S₁₂ Lithium Super Ionic Conductor Material
journal, December 2011

A Leap-frog Algorithm for Stochastic Dynamics
journal, March 1988

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

An introduction to the thermodynamic and macrostate levels of nonequivalent ensembles
journal, September 2004

Overcharge reaction of lithium-ion batteries
journal, August 2005

Preparation of Li7P2S8I Solid Electrolyte and Its Application in All-Solid-State Lithium-Ion Batteries with Graphite Anode
journal, April 2019

High-power all-solid-state batteries using sulfide superionic conductors
journal, March 2016

Systematic molecular dynamics studies of liquid N,N-dimethylformamide using optimized rigid force fields: Investigation of the thermodynamic, structural, transport and dynamic properties
journal, May 2000

Effect of surface modification using various acids on electrodeposition of lithium
journal, June 1995

Second wind of the Dulong-Petit law at a quantum critical point
journal, October 2010

XPS study of lithium surface after contact with lithium-salt doped polymer electrolytes
journal, March 2001

Shadow Hamiltonian in classical NVE molecular dynamics simulations: A path to long time stability
journal, January 2020

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study
journal, January 2019

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984

Exploring interfacial stability of solid-state electrolytes at the lithium-metal anode surface
journal, August 2018

Generalized gradient approximation for the exchange-correlation hole of a many-electron system
journal, December 1996

Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations
journal, June 2017

Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes
journal, August 2016

Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications
journal, October 2019

Dissociation of Liquid Silica at High Pressures and Temperatures
journal, July 2006

Role of Inorganic Surface Layer on Solid Electrolyte Interphase Evolution at Li-Metal Anodes
journal, August 2019

X-Ray Photoelectron Spectroscopic Analysis and Scanning Electron Microscopic Observation of the Lithium Surface Immersed in Nonaqueous Solvents
journal, January 1994

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
journal, January 1985

Thermodynamic versus statistical nonequivalence of ensembles for the mean-field Blume–Emery–Griffiths model
journal, April 2004

First-Principles Characterization of the Unknown Crystal Structure and Ionic Conductivity of Li ₇ P ₂ S ₈ I as a Solid Electrolyte for High-Voltage Li Ion Batteries
journal, June 2016

Ab Initio Study of the Interface of the Solid-State Electrolyte Li ₉ N ₂ Cl ₃ with a Li-Metal Electrode
journal, January 2019

XPS analysis for the lithium surface immersed in γ-butyrolactone containing various salts
journal, May 1995

A Mixed Lithium‐Ion Conductive Li ₂ S/Li ₂ Se Protection Layer for Stable Lithium Metal Anode
journal, April 2020

Possible Polymerization of PS ₄ at a Li ₃ PS ₄ /FePO ₄ Interface with Reduction of the FePO ₄ Phase
journal, April 2017

XPS analysis of a lithium surface immersed in propylene carbonate solution containing various salts
journal, July 1992

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

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

Controlling Dendrite Growth in Solid-State Electrolytes
journal, February 2020

An Iodide-Based Li ₇ P ₂ S ₈ I Superionic Conductor
journal, January 2015

Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery
journal, March 2017

Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
journal, January 1985

Constant pressure-constant temperature molecular dynamics: a correct constrained NPT ensemble using the molecular virial
journal, March 2003

Energy distribution function for the NVT canonical ensemble
journal, April 1981

Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics
journal, January 2018

Structure-based virtual screening to identify novel carnitine acetyltransferase activators
journal, November 2020

Heat capacity and the equipartition theorem
journal, December 1972

Investigation of the influence of lattice anharmonicity on the heat capacities of diamond, silicon, and germanium
journal, March 2017

VMD: Visual molecular dynamics
journal, February 1996

Self-assembly of supported lipid multi-bilayers investigated by time-resolved X-ray diffraction
journal, November 2020

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics
journal, July 2016