Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation

doi:10.1039/C9CP06020K

Title: Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation

Abstract

A simple approach based on first principles leads to investigation of the origins of dendritic growth.

Authors:

^[1];

^[1]; Dermott, Micah ^[1];

^[1]

Department of Chemical Engineering, Texas A&M University, College Station, USA

Publication Date:: 2020-01-02

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

OSTI Identifier:: 1579578

Grant/Contract Number:: EE-0008210; EE0007766

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP (Print)

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 22 Journal Issue: 2; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Kamphaus, Ethan P., Hight, Karoline, Dermott, Micah, and Balbuena, Perla B. Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation.  United Kingdom: N. p., 2020. 
        Web.  doi:10.1039/C9CP06020K.

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                    Kamphaus, Ethan P., Hight, Karoline, Dermott, Micah, & Balbuena, Perla B. Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation.  United Kingdom.  doi:10.1039/C9CP06020K.

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                    Kamphaus, Ethan P., Hight, Karoline, Dermott, Micah, and Balbuena, Perla B. Thu .  
        "Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation".  United Kingdom.  doi:10.1039/C9CP06020K.

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@article{osti_1579578,

  title        = {Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation},

  author       = {Kamphaus, Ethan P. and Hight, Karoline and Dermott, Micah and Balbuena, Perla B.},

  abstractNote = {A simple approach based on first principles leads to investigation of the origins of dendritic growth.},

  doi          = {10.1039/C9CP06020K},

  journal      = {Physical Chemistry Chemical Physics. PCCP (Print)},

  number       = 2,

  volume       = 22,

  place        = {United Kingdom},

  year         = {2020},

  month        = {1}

}

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DOI: 10.1039/C9CP06020K

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Title: Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation

Abstract

Citation Formats

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

Theoretical studies of the global minima and polarizabilities of small lithium clusters journal, January 2016

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

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Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations journal, March 2007

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Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries journal, November 2015

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From Isolated Ions to Multilayer Functional Materials Using Ion Soft Landing journal, November 2018

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The formation and stability of the solid electrolyte interface on the graphite anode journal, December 2014

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A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements journal, August 1988

Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules journal, September 2013

Nanoscale Imaging of Fundamental Li Battery Chemistry: Solid-Electrolyte Interphase Formation and Preferential Growth of Lithium Metal Nanoclusters journal, February 2015

Simulation and Experiment on Solid Electrolyte Interphase (SEI) Morphology Evolution and Lithium-Ion Diffusion journal, January 2015

A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms journal, May 1991

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

Factors of Kinetics Processes in Lithium–Sulfur Reactions journal, May 2019

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An Artificial Solid Electrolyte Interphase with High Li-Ion Conductivity, Mechanical Strength, and Flexibility for Stable Lithium Metal Anodes journal, December 2016

Interfaces in Solid-State Lithium Batteries journal, October 2018

In Situ Chemical Imaging of Solid-Electrolyte Interphase Layer Evolution in Li–S Batteries journal, May 2017

Dendrites and Pits: Untangling the Complex Behavior of Lithium Metal Anodes through Operando Video Microscopy journal, October 2016

Towards High-Safe Lithium Metal Anodes: Suppressing Lithium Dendrites via Tuning Surface Energy journal, July 2016

Quantum Mechanical Continuum Solvation Models journal, August 2005

Combining theory and experiment in electrocatalysis: Insights into materials design journal, January 2017

Theoretical study on reduction mechanism of 1,3-benzodioxol-2-one for the formation of solid electrolyte interface on anode of lithium ion battery journal, April 2009

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GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent-excluding surface: GEPOL journal, October 1994

Review—SEI: Past, Present and Future journal, January 2017

Dendrite formation in Li-metal anodes: an atomistic molecular dynamics study
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Theoretical studies of the global minima and polarizabilities of small lithium clusters
journal, January 2016

In Situ TEM Investigation of Electron Irradiation Induced Metastable States in Lithium-Ion Battery Cathodes: Li ₂ FeSiO ₄ versus LiFePO ₄
journal, June 2018

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

Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries
journal, November 2015

Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations
journal, March 2007

Evaluation and Stability of PEDOT Polymer Electrodes for Li–O ₂ Batteries
journal, September 2016

Reactivity at the Lithium–Metal Anode Surface of Lithium–Sulfur Batteries
journal, November 2015

A new population analysis based on atomic polar tensors
journal, October 1989

A short review of failure mechanisms of lithium metal and lithiated graphite anodes in liquid electrolyte solutions
journal, June 2002

From Isolated Ions to Multilayer Functional Materials Using Ion Soft Landing
journal, November 2018

Non-Nuclear Attractor in a Molecular Compound under External Pressure: Non-Nuclear Attractor in a Molecular Compound under External Pressure
journal, October 2014

The formation and stability of the solid electrolyte interface on the graphite anode
journal, December 2014

Reviving Lithium-Metal Anodes for Next-Generation High-Energy Batteries
journal, June 2017

A Flexible Solid Electrolyte Interphase Layer for Long-Life Lithium Metal Anodes
journal, January 2018

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

Reviving the lithium metal anode for high-energy batteries
journal, March 2017

Elucidating electrolyte decomposition under electron-rich environments at the lithium-metal anode
journal, January 2017

A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements
journal, August 1988

Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules
journal, September 2013

Nanoscale Imaging of Fundamental Li Battery Chemistry: Solid-Electrolyte Interphase Formation and Preferential Growth of Lithium Metal Nanoclusters
journal, February 2015

Simulation and Experiment on Solid Electrolyte Interphase (SEI) Morphology Evolution and Lithium-Ion Diffusion
journal, January 2015

A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms
journal, May 1991

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

Factors of Kinetics Processes in Lithium–Sulfur Reactions
journal, May 2019

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An Artificial Solid Electrolyte Interphase with High Li-Ion Conductivity, Mechanical Strength, and Flexibility for Stable Lithium Metal Anodes
journal, December 2016

Interfaces in Solid-State Lithium Batteries
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journal, May 2017

Dendrites and Pits: Untangling the Complex Behavior of Lithium Metal Anodes through Operando Video Microscopy
journal, October 2016

Towards High-Safe Lithium Metal Anodes: Suppressing Lithium Dendrites via Tuning Surface Energy
journal, July 2016

Quantum Mechanical Continuum Solvation Models
journal, August 2005

Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017

Theoretical study on reduction mechanism of 1,3-benzodioxol-2-one for the formation of solid electrolyte interface on anode of lithium ion battery
journal, April 2009

Bulk Nanostructured Materials Design for Fracture‐Resistant Lithium Metal Anodes
journal, February 2019

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journal, June 2018

GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent-excluding surface: GEPOL
journal, October 1994

Review—SEI: Past, Present and Future
journal, January 2017