Direct Observation of Electron Beam-Induced Phase Transition in MgCrMnO4

Parajuli, Prakash; Park, Haesun; Kwon, Bob Jin; Guo, Jinglong; Key, Baris; Vaughey, John T.; Zapol, Peter; Klie, Robert F.

doi:10.1021/acs.chemmater.0c03121

Title: Direct Observation of Electron Beam-Induced Phase Transition in MgCrMnO₄

Abstract

Irreversible structural transformation in intercalation-type cathode materials, which has been frequently observed, has been perceived as a principal cause of capacity fading and voltage decay in (uni) multivalent batteries. Herein, we explored the electron beam-induced spinel to defective rocksalt phase transitions in MgCrMnO₄, a potential multivalent cation intercalation cathode, using atomic-resolution imaging and spectroscopy in an aberration-corrected scanning transmission electron microscope. This dynamic electron beam irradiation study of specific structural transformations provides an atomistic understanding of the structural evolution observed in transition-metal oxide spinels during electrochemical cycling using multivalent cations, such as Mg²⁺. By combining an imaging study with first-principles modeling, we demonstrate that the mechanism of the spinel to defective rocksalt transformation in MgCrMnO₄ nanostructures is enabled by the presence of oxygen vacancies and is, therefore, very similar to that observed in transition-metal oxide spinels upon Li intercalation.

Authors:

^[1];

^[2];

^[2]; Guo, Jinglong ^[3];

^[2];

^[1]

Univ. of Illinois, Chicago, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States). Joint Center for Energy Storage Research (JCESR)
Argonne National Lab. (ANL), Argonne, IL (United States). Joint Center for Energy Storage Research (JCESR)
Univ. of Illinois, Chicago, IL (United States)

Publication Date:: Mon Nov 30 00:00:00 EST 2020

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Joint Center for Energy Storage Research (JCESR); National Science Foundation (NSF)

OSTI Identifier:: 1780646

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Chemistry of Materials

Additional Journal Information:: Journal Volume: 32; Journal Issue: 24; Journal ID: ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Spinel; Genetics; Transition metals; Phase transitions; Cations

Citation Formats


                    Parajuli, Prakash, Park, Haesun, Kwon, Bob Jin, Guo, Jinglong, Key, Baris, Vaughey, John T., Zapol, Peter, and Klie, Robert F. Direct Observation of Electron Beam-Induced Phase Transition in MgCrMnO4.  United States: N. p., 2020. 
Web.  doi:10.1021/acs.chemmater.0c03121.

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                    Parajuli, Prakash, Park, Haesun, Kwon, Bob Jin, Guo, Jinglong, Key, Baris, Vaughey, John T., Zapol, Peter, & Klie, Robert F. Direct Observation of Electron Beam-Induced Phase Transition in MgCrMnO4.  United States.  https://doi.org/10.1021/acs.chemmater.0c03121

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                    Parajuli, Prakash, Park, Haesun, Kwon, Bob Jin, Guo, Jinglong, Key, Baris, Vaughey, John T., Zapol, Peter, and Klie, Robert F. Mon .  
"Direct Observation of Electron Beam-Induced Phase Transition in MgCrMnO4".  United States.  https://doi.org/10.1021/acs.chemmater.0c03121.  https://www.osti.gov/servlets/purl/1780646.

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@article{osti_1780646,

  title        = {Direct Observation of Electron Beam-Induced Phase Transition in MgCrMnO4},

  author       = {Parajuli, Prakash and Park, Haesun and Kwon, Bob Jin and Guo, Jinglong and Key, Baris and Vaughey, John T. and Zapol, Peter and Klie, Robert F.},

  abstractNote = {Irreversible structural transformation in intercalation-type cathode materials, which has been frequently observed, has been perceived as a principal cause of capacity fading and voltage decay in (uni) multivalent batteries. Herein, we explored the electron beam-induced spinel to defective rocksalt phase transitions in MgCrMnO4, a potential multivalent cation intercalation cathode, using atomic-resolution imaging and spectroscopy in an aberration-corrected scanning transmission electron microscope. This dynamic electron beam irradiation study of specific structural transformations provides an atomistic understanding of the structural evolution observed in transition-metal oxide spinels during electrochemical cycling using multivalent cations, such as Mg2+. By combining an imaging study with first-principles modeling, we demonstrate that the mechanism of the spinel to defective rocksalt transformation in MgCrMnO4 nanostructures is enabled by the presence of oxygen vacancies and is, therefore, very similar to that observed in transition-metal oxide spinels upon Li intercalation.},

  doi          = {10.1021/acs.chemmater.0c03121},

  journal      = {Chemistry of Materials},

  number       = 24,

  volume       = 32,

  place        = {United States},

  year         = {Mon Nov 30 00:00:00 EST 2020},

  month        = {Mon Nov 30 00:00:00 EST 2020}

}

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Title: Direct Observation of Electron Beam-Induced Phase Transition in MgCrMnO4

Abstract

Citation Formats

Magnesium-Ion Storage Capability of MXenes journal, January 2019

Generalized Gradient Approximation Made Simple journal, October 1996

Chemically sensitive structure-imaging with a scanning transmission electron microscope journal, December 1988

High Voltage Mg-Ion Battery Cathode via a Solid Solution Cr–Mn Spinel Oxide journal, July 2020

Projector augmented-wave method journal, December 1994

High resolution electron energy loss spectroscopy of manganese oxides: Application to Mn3O4 nanoparticles journal, November 2010

In situ tracking the reversible spinel-rocksalt structural transformation between Mn3O4 and MnO journal, January 2017

A high capacity thiospinel cathode for Mg batteries journal, January 2016

Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges journal, February 2017

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Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations journal, January 2015

Direct observation of the structural and electronic changes of Li2MnO3 during electron irradiation journal, September 2014

Uncovering the roles of oxygen vacancies in cation migration in lithium excess layered oxides journal, January 2014

Atomic scale dynamics of a solid state chemical reaction directly determined by annular dark-field electron microscopy journal, December 2014

Influence of Inversion on Mg Mobility and Electrochemistry in Spinels journal, September 2017

EELS analysis of cation valence states and oxygen vacancies in magnetic oxides journal, October 2000

Determination of manganese valence states in (Mn3+, Mn4+) minerals by electron energy-loss spectroscopy journal, November 2010

Unraveling the Voltage-Fade Mechanism in High-Energy-Density Lithium-Ion Batteries: Origin of the Tetrahedral Cations for Spinel Conversion journal, October 2014

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Insight into the Atomic Structure of High-Voltage Spinel LiNi 0.5 Mn 1.5 O 4 Cathode Material in the First Cycle journal, December 2014

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From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

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Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation journal, June 2013

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Controlled-valence properties of La 1 − x Sr x FeO 3 and La 1 − x Sr x MnO 3 studied by soft-x-ray absorption spectroscopy journal, August 1992

Effect of temperature on the structure of manganites journal, June 1962

Electron beam damage in oxides: a review journal, December 2015

Observation of Electron-Beam-Induced Phase Evolution Mimicking the Effect of the Charge–Discharge Cycle in Li-Rich Layered Cathode Materials Used for Li Ion Batteries journal, February 2015

Multiple Scattering Calculations of Bonding and X-ray Absorption Spectroscopy of Manganese Oxides journal, April 2003

Inhomogeneous Electron Gas journal, November 1964

Oxidation state and chemical shift investigation in transition metal oxides by EELS journal, May 2012

Oxygen K near-edge fine structure: An electron-energy-loss investigation with comparisons to new theory for selected 3 d Transition-metal oxides journal, June 1982

Prototype systems for rechargeable magnesium batteries journal, October 2000

Atomic-Scale Tracking of a Phase Transition from Spinel to Rocksalt in Lithium Manganese Oxide journal, January 2017

Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study journal, January 2011

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes journal, May 2014

Layered-to-Spinel Phase Transition in Li[sub x]MnO[sub 2] journal, January 2001

Structural and Transport Properties of Mg1−xMnxMn2O4±δ Spinels journal, June 2002

Atomic-resolution imaging of oxidation states in manganites journal, February 2009

Direct Observation of Dopant Atom Diffusion in a Bulk Semiconductor Crystal Enhanced by a Large Size Mismatch journal, October 2014

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Oxidation states of Mn and Fe in various compound oxide systems journal, July 2006

Dislocation-Driven Deformations in Graphene journal, July 2012

Specimen temperature increases during transmission electron microscopy journal, February 1973

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Title: Direct Observation of Electron Beam-Induced Phase Transition in MgCrMnO₄

Magnesium-Ion Storage Capability of MXenes
journal, January 2019

Generalized Gradient Approximation Made Simple
journal, October 1996

Chemically sensitive structure-imaging with a scanning transmission electron microscope
journal, December 1988

High Voltage Mg-Ion Battery Cathode via a Solid Solution Cr–Mn Spinel Oxide
journal, July 2020

Projector augmented-wave method
journal, December 1994

High resolution electron energy loss spectroscopy of manganese oxides: Application to Mn3O4 nanoparticles
journal, November 2010

In situ tracking the reversible spinel-rocksalt structural transformation between Mn3O4 and MnO
journal, January 2017

A high capacity thiospinel cathode for Mg batteries
journal, January 2016

Odyssey of Multivalent Cathode Materials: Open Questions and Future Challenges
journal, February 2017

Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries
journal, March 2014

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations
journal, January 2015

Direct observation of the structural and electronic changes of Li2MnO3 during electron irradiation
journal, September 2014

Uncovering the roles of oxygen vacancies in cation migration in lithium excess layered oxides
journal, January 2014

Atomic scale dynamics of a solid state chemical reaction directly determined by annular dark-field electron microscopy
journal, December 2014

Influence of Inversion on Mg Mobility and Electrochemistry in Spinels
journal, September 2017

EELS analysis of cation valence states and oxygen vacancies in magnetic oxides
journal, October 2000

Determination of manganese valence states in (Mn3+, Mn4+) minerals by electron energy-loss spectroscopy
journal, November 2010

Unraveling the Voltage-Fade Mechanism in High-Energy-Density Lithium-Ion Batteries: Origin of the Tetrahedral Cations for Spinel Conversion
journal, October 2014

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Insight into the Atomic Structure of High-Voltage Spinel LiNi _0.5 Mn _1.5 O ₄ Cathode Material in the First Cycle
journal, December 2014

Modelling the inelastic scattering of fast electrons
journal, April 2015

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Engineering nano-composite Li4Ti5O12 anodes via scanning electron-probe fabrication
journal, May 2013

Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation
journal, June 2013

Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2
journal, April 2014

Controlled-valence properties of ${La}_{1 - x}$ ${Sr}_{x}$ ${FeO}_{3}$ and ${La}_{1 - x}$ ${Sr}_{x}$ ${MnO}_{3}$ studied by soft-x-ray absorption spectroscopy
journal, August 1992

Effect of temperature on the structure of manganites
journal, June 1962

Electron beam damage in oxides: a review
journal, December 2015

Observation of Electron-Beam-Induced Phase Evolution Mimicking the Effect of the Charge–Discharge Cycle in Li-Rich Layered Cathode Materials Used for Li Ion Batteries
journal, February 2015

Multiple Scattering Calculations of Bonding and X-ray Absorption Spectroscopy of Manganese Oxides
journal, April 2003

Inhomogeneous Electron Gas
journal, November 1964

Oxidation state and chemical shift investigation in transition metal oxides by EELS
journal, May 2012

Oxygen $K$ near-edge fine structure: An electron-energy-loss investigation with comparisons to new theory for selected $3 d$ Transition-metal oxides
journal, June 1982

Prototype systems for rechargeable magnesium batteries
journal, October 2000

Atomic-Scale Tracking of a Phase Transition from Spinel to Rocksalt in Lithium Manganese Oxide
journal, January 2017

Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study
journal, January 2011

The Configurational Space of Rocksalt-Type Oxides for High-Capacity Lithium Battery Electrodes
journal, May 2014

Layered-to-Spinel Phase Transition in Li[sub x]MnO[sub 2]
journal, January 2001

Structural and Transport Properties of Mg1−xMnxMn2O4±δ Spinels
journal, June 2002

Atomic-resolution imaging of oxidation states in manganites
journal, February 2009

Direct Observation of Dopant Atom Diffusion in a Bulk Semiconductor Crystal Enhanced by a Large Size Mismatch
journal, October 2014

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Oxidation states of Mn and Fe in various compound oxide systems
journal, July 2006

Dislocation-Driven Deformations in Graphene
journal, July 2012

Specimen temperature increases during transmission electron microscopy
journal, February 1973

Feasible transformation of MgCo2O4 from spinel to defect rocksalt structure under electron irradiation
journal, July 2019

A neutron diffraction study of the cation migration in MgMn2O4
journal, October 1976