Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints

Zhang, Wei; Topsakal, Mehmet; Cama, Christina; Pelliccione, Christopher J.; Zhao, Hu; Ehrlich, Steven; Wu, Lijun; Zhu, Yimei; Frenkel, Anatoly I.; Takeuchi, Kenneth J.; Takeuchi, Esther S.; Marschilok, Amy C.; Lu, Deyu; Wang, Feng

doi:10.1021/jacs.7b07628

Title: Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints

Abstract

Zero-strain electrodes, such as spinel lithium titanate (Li4/3Ti5/3O4), are appealing for application in batteries due to their negligible volume change and extraordinary stability upon repeated charge/discharge cycles. On the other hand, this same property makes it challenging to probe their structural changes during the electrochemical reaction. Herein, we report in situ studies of lithiation-driven structural transformations in Li4/3Ti5/3O4 via a combination of X-ray absorption spectroscopy and ab initio calculations. Based on excellent agreement between computational and experimental spectra of Ti K-edge, we identified key spectral features as fingerprints for quantitative assessment of structural evolution at different length scales. Results from this study indicate that, despite the small variation in the crystal lattice during lithiation, pronounced structural transformations occur in Li4/3Ti5/3O4, both locally and globally, giving rise to a multi-stage kinetic process involving mixed quasi-solid solution/macroscopic two-phase transformations over a wide range of Li concentrations. This work highlights the unique capability of combining in situ core-level spectroscopy and first-principles calculations for probing Li-ion intercalation in zero-strain electrodes, which is crucial to designing high-performance electrode materials for long-life batteries.

Authors:

Zhang, Wei ^[1]; Topsakal, Mehmet ^[2]; Cama, Christina ^[3]; Pelliccione, Christopher J. ^[4]; Zhao, Hu ^[1]; Ehrlich, Steven ^[5]; Wu, Lijun ^[6]; Zhu, Yimei ^[6];

^[7]; Takeuchi, Kenneth J. ^[8];

^[9];

^[9]; Lu, Deyu ^[2];

^[1]

Brookhaven National Lab. (BNL), Upton, NY (United States). Sustainable Energy Technologies Dept.
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials
Stony Brook Univ., NY (United States). Dept. of Chemistry
Brookhaven National Lab. (BNL), Upton, NY (United States). Energy and Photon Sciences Directorate
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II
Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Dept.; Stony Brook Univ., NY (United States). Dept. of Materials Science and Chemical Engineering
Stony Brook Univ., NY (United States). Dept. of Chemistry. Dept. of Materials Science and Chemical Engineering
Stony Brook Univ., NY (United States). Dept. of Chemistry. Dept. of Materials Science and Chemical Engineering; Brookhaven National Lab. (BNL), Upton, NY (United States). Energy and Photon Sciences Directorate

Publication Date:: 2017-10-13

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States); Stony Brook Univ., NY (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2M); Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2mt); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); BNL Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

OSTI Identifier:: 1439804

Alternate Identifier(s):: OSTI ID: 1489025

Report Number(s):: BNL-114533-2017-JAAM
Journal ID: ISSN 0002-7863

Grant/Contract Number:: SC0012704; SC0012673; FG02-03ER15476; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of the American Chemical Society

Additional Journal Information:: Journal Volume: 139; Journal Issue: 46; Journal ID: ISSN 0002-7863

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Zhang, Wei, Topsakal, Mehmet, Cama, Christina, Pelliccione, Christopher J., Zhao, Hu, Ehrlich, Steven, Wu, Lijun, Zhu, Yimei, Frenkel, Anatoly I., Takeuchi, Kenneth J., Takeuchi, Esther S., Marschilok, Amy C., Lu, Deyu, and Wang, Feng. Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints.  United States: N. p., 2017. 
Web.  doi:10.1021/jacs.7b07628.

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                    Zhang, Wei, Topsakal, Mehmet, Cama, Christina, Pelliccione, Christopher J., Zhao, Hu, Ehrlich, Steven, Wu, Lijun, Zhu, Yimei, Frenkel, Anatoly I., Takeuchi, Kenneth J., Takeuchi, Esther S., Marschilok, Amy C., Lu, Deyu, & Wang, Feng. Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints.  United States.  https://doi.org/10.1021/jacs.7b07628

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                    Zhang, Wei, Topsakal, Mehmet, Cama, Christina, Pelliccione, Christopher J., Zhao, Hu, Ehrlich, Steven, Wu, Lijun, Zhu, Yimei, Frenkel, Anatoly I., Takeuchi, Kenneth J., Takeuchi, Esther S., Marschilok, Amy C., Lu, Deyu, and Wang, Feng. Fri .  
"Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints".  United States.  https://doi.org/10.1021/jacs.7b07628.  https://www.osti.gov/servlets/purl/1439804.

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@article{osti_1439804,

  title        = {Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints},

  author       = {Zhang, Wei and Topsakal, Mehmet and Cama, Christina and Pelliccione, Christopher J. and Zhao, Hu and Ehrlich, Steven and Wu, Lijun and Zhu, Yimei and Frenkel, Anatoly I. and Takeuchi, Kenneth J. and Takeuchi, Esther S. and Marschilok, Amy C. and Lu, Deyu and Wang, Feng},

  abstractNote = {Zero-strain electrodes, such as spinel lithium titanate (Li4/3Ti5/3O4), are appealing for application in batteries due to their negligible volume change and extraordinary stability upon repeated charge/discharge cycles. On the other hand, this same property makes it challenging to probe their structural changes during the electrochemical reaction. Herein, we report in situ studies of lithiation-driven structural transformations in Li4/3Ti5/3O4 via a combination of X-ray absorption spectroscopy and ab initio calculations. Based on excellent agreement between computational and experimental spectra of Ti K-edge, we identified key spectral features as fingerprints for quantitative assessment of structural evolution at different length scales. Results from this study indicate that, despite the small variation in the crystal lattice during lithiation, pronounced structural transformations occur in Li4/3Ti5/3O4, both locally and globally, giving rise to a multi-stage kinetic process involving mixed quasi-solid solution/macroscopic two-phase transformations over a wide range of Li concentrations. This work highlights the unique capability of combining in situ core-level spectroscopy and first-principles calculations for probing Li-ion intercalation in zero-strain electrodes, which is crucial to designing high-performance electrode materials for long-life batteries.},

  doi          = {10.1021/jacs.7b07628},

  journal      = {Journal of the American Chemical Society},

  number       = 46,

  volume       = 139,

  place        = {United States},

  year         = {2017},

  month        = {10}

}

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Journal of Power Sources, Vol. 119-121
DOI: 10.1016/S0378-7753(03)00173-3

Kinetics of non-equilibrium lithium incorporation in LiFePO4
journal, July 2011

Malik, Rahul; Zhou, Fei; Ceder, G.
Nature Materials, Vol. 10, Issue 8
DOI: 10.1038/nmat3065

Understanding the Zero-Strain Lithium Insertion Scheme of Li[Li _1/3 Ti _5/3 ]O ₄ : Structural Changes at Atomic Scale Clarified by Raman Spectroscopy
journal, January 2014

Mukai, Kazuhiko; Kato, Yuichi; Nakano, Hideyuki
The Journal of Physical Chemistry C, Vol. 118, Issue 6
DOI: 10.1021/jp412196v

Works referencing / citing this record:

Toward Optimal Performance and In-Depth Understanding of Spinel Li ₄ Ti ₅ O ₁₂ Electrodes through Phase Field Modeling
journal, February 2018

Vasileiadis, Alexandros; de Klerk, Niek J. J.; Smith, Raymond B.
Advanced Functional Materials, Vol. 28, Issue 16
DOI: 10.1002/adfm.201705992

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water
journal, September 2018

Sun, Zhaoru; Zheng, Lixin; Chen, Mohan
Physical Review Letters, Vol. 121, Issue 13
DOI: 10.1103/physrevlett.121.137401

Atomic-scale structural and chemical evolution of Li3V2(PO4)3 cathode cycled at high voltage window
journal, May 2019

Chen, Shulin; Zou, Jian; Li, Yuehui
Nano Research, Vol. 12, Issue 7
DOI: 10.1007/s12274-019-2421-9

Identifying the Origin and Contribution of Surface Storage in TiO ₂ (B) Nanotube Electrode by In Situ Dynamic Valence State Monitoring
journal, July 2018

Tang, Yuxin; Zhang, Yanyan; Malyi, Oleksandr I.
Advanced Materials, Vol. 30, Issue 33
DOI: 10.1002/adma.201802200

Crystal structure, solid phase diffusion path and coefficient of Zr-doped Li ₄ Ti ₅ O ₁₂
journal, September 2019

Shi, Zheng; Wang, Shengping; Wei, Qingyun
Functional Materials Letters, Vol. 13, Issue 01
DOI: 10.1142/s179360471951007x

Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
text, January 2018

Sun, Zhaoru; Zheng, Lixin; Chen, Mohan
arXiv
DOI: 10.48550/arxiv.1809.10304

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Title: Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints

Abstract

Citation Formats

History, Evolution, and Future Status of Energy Storage journal, May 2012

Electrical Energy Storage for the Grid: A Battery of Choices journal, November 2011

Structure and electrochemistry of the spinel oxides LiTi2O4 and Li43Ti53O4 journal, May 1989

Zero-Strain Insertion Material of Li[Li[sub 1∕3]Ti[sub 5∕3]]O[sub 4] for Rechargeable Lithium Cells journal, January 1995

Spinel Anodes for Lithium-Ion Batteries journal, January 1994

Recent development and application of Li4Ti5O12 as anode material of lithium ion battery journal, September 2010

Safe and fast-charging Li-ion battery with long shelf life for power applications journal, April 2011

Characterization of two phase distribution in electrochemically-lithiated spinel Li4Ti5O12 secondary particles by electron energy-loss spectroscopy journal, September 2013

Two-phase separation in a lithiated spinel Li4Ti5O12 crystal as confirmed by electron energy-loss spectroscopy journal, July 2014

Lithium Storage in Li4Ti5O12 Spinel: The Full Static Picture from Electron Microscopy journal, May 2012

Lithium Migration in Li 4 Ti 5 O 12 Studied Using in Situ Neutron Powder Diffraction journal, March 2014

Evidence of Two-Phase Formation upon Lithium Insertion into the Li[sub 1.33]Ti[sub 1.67]O[sub 4] Spinel journal, January 1999

A Kinetic Two-Phase and Equilibrium Solid Solution in Spinel Li4+xTi5O12 journal, December 2006

Small Change—Great Effect: Steep Increase of Li Ion Dynamics in Li 4 Ti 5 O 12 at the Early Stages of Chemical Li Insertion journal, February 2015

Li-Ion Diffusion in the Equilibrium Nanomorphology of Spinel Li 4+ x Ti 5 O 12 journal, January 2009

Microscopic Li self-diffusion parameters in the lithiated anode material Li4+xTi5O12 (0 ≤x≤ 3) measured by 7Li solid state NMR journal, January 2007

Study of local structure and Li dynamics in () using 6Li and 7Li NMR spectroscopy journal, April 2012

Discriminating the Mobile Ions from the Immobile Ones in Li 4+ x Ti 5 O 12 : 6 Li NMR Reveals the Main Li + Diffusion Pathway and Proposes a Refined Lithiation Mechanism journal, May 2016

The Fine Line between a Two-Phase and Solid-Solution Phase Transformation and Highly Mobile Phase Interfaces in Spinel Li 4+ x Ti 5 O 12 journal, December 2016

Sustainability and in situ monitoring in battery development journal, December 2016

The electrochemical and local structural analysis of the mesoporous Li4Ti5O12 anode journal, December 2014

An NMR Investigation of Lithium Occupancy of Different Sites in the Oxide Superconductor LiTi2O4 and Related Compounds journal, July 2000

Lithium-7 nuclear magnetic resonance and Ti K-edge X-ray absorption spectroscopic investigation of electrochemical lithium insertion in Li4/3+xTi5/3O4 journal, June 2003

Coordination chemistry of Ti(IV) in silicate glasses and melts: I. XAFS study of titanium coordination in oxide model compounds journal, August 1996

Electron Population Analysis by Full-Potential X-Ray Absorption Simulations journal, March 1999

Determination of Ti coordination from pre-edge peaks in Ti K -edge XANES journal, December 2007

Electronic structure of the spinel Li4Ti5O12 studied by ab initio calculations and X-ray absorption spectroscopy journal, February 2004

Excess lithium storage and charge compensation in nanoscale Li 4+ x Ti 5 O 12 journal, September 2013

Electrochemical properties of nano-sized Li4Ti5O12 powders synthesized by a sol–gel process and characterized by X-ray absorption spectroscopy journal, August 2005

In situ neutron diffraction study of Li insertion in Li4Ti5O12 journal, June 2010

Electrochemical behavior and stability of Li4Ti5O12 in a broad voltage window journal, November 2008

IFEFFIT : interactive XAFS analysis and FEFF fitting journal, March 2001

ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT journal, June 2005

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors journal, September 2009

Screened hybrid density functionals applied to solids journal, April 2006

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

Ab initiomolecular dynamics for liquid metals journal, January 1993

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase TiO 2 journal, December 2008

First-principles analysis on role of spinel (111) phase boundaries in Li 4+3x Ti 5 O 12 Li-ion battery anodes journal, January 2016

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method journal, January 2005

Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces journal, June 2016

Efficient implementation of core-excitation Bethe–Salpeter equation calculations journal, December 2015

Bethe-Salpeter equation calculations of core excitation spectra journal, March 2011

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

New techniques in electron energy-loss spectroscopy and energy-filtered imaging journal, April 2003

Theoretical optical and x-ray spectra of liquid and solid H 2 O journal, January 2012

An Electrochemical Cell for Operando Study of Lithium Batteries Using Synchrotron Radiation journal, January 2010

Electronic Structure of the Electrochemically Delithiated Li[sub 1−x]FePO[sub 4] Electrodes Investigated by P K-edge X-Ray Absorption Spectroscopy journal, January 2006

Multivariate Curve Resolution Analysis for Interpretation of Dynamic Cu K-Edge X-ray Absorption Spectroscopy Spectra for a Cu Doped V 2 O 5 Lithium Battery journal, May 2010

MCR-ALS GUI 2.0: New features and applications journal, January 2015

Vanadium K-Edge X-ray Absorption Spectroscopy as a Probe of the Heterogeneous Lithiation of V 2 O 5 : First-Principles Modeling and Principal Component Analysis journal, October 2016

Lithium diffusion in the spinel phase Li 4 Ti 5 O 12 and in the rocksalt phase Li 7 Ti 5 O 12 of lithium titanate from first principles journal, May 2014

Generalized Gradient Approximation Made Simple journal, October 1996

Tailoring Native Defects and Zinc Impurities in Li 4 Ti 5 O 12 : Insights from First-Principles Study journal, February 2015

Atomistic Structure and Ab Initio Electrochemical Properties of Li 4 Ti 5 O 12 Defect Spinel for Li Ion Batteries journal, December 2013

Ab initio Studies on Li 4+ x Ti 5 O 12 Compounds as Anode Materials for Lithium-Ion Batteries journal, October 2008

Elucidating the Phase Transformation of Li 4 Ti 5 O 12 Lithiation at the Nanoscale journal, March 2016

Phase stability and nondilute Li diffusion in spinel Li 1 + x Ti 2 O 4 journal, March 2010

Ferroelectric distortion in SrTiO 3 thin films on Si ( 001 ) by x-ray absorption fine structure spectroscopy: Experiment and first-principles calculations journal, April 2007

Pressure-induced disappearance of the local rhombohedral distortion in BaTiO 3 journal, May 2006

Ti 1s pre-edge features in rutile: a Bethe-Salpeter calculation journal, May 2004

Atomic signatures of local environment from core-level spectroscopy in β − Ga 2 O 3 journal, August 2016

Quasiparticle lifetime broadening in resonant x-ray scattering of NH 4 NO 3 journal, July 2016

On the hydration and hydrolysis of carbon dioxide journal, October 2011

Neutron diffraction study of Li 4 Ti 5 O 12 at low temperatures journal, October 2014

Formation of the pre-edge structure and dramatic polarization dependence of Ti K NEXAFS in PbTiO3 crystals journal, March 1995

Capturing metastable structures during high-rate cycling of LiFePO4 nanoparticle electrodes journal, June 2014

Correlating Capacity Fading and Structural Changes in Li[sub 1+y]Mn[sub 2−y]O[sub 4−δ] Spinel Cathode Materials: A Systematic Study on the Effects of Li/Mn Ratio and Oxygen Deficiency journal, January 2001

Novel lithium insertion material of LiCo1/3Ni1/3Mn1/3O2 for advanced lithium-ion batteries journal, June 2003

Kinetics of non-equilibrium lithium incorporation in LiFePO4 journal, July 2011

Understanding the Zero-Strain Lithium Insertion Scheme of Li[Li 1/3 Ti 5/3 ]O 4 : Structural Changes at Atomic Scale Clarified by Raman Spectroscopy journal, January 2014

Toward Optimal Performance and In-Depth Understanding of Spinel Li 4 Ti 5 O 12 Electrodes through Phase Field Modeling journal, February 2018

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water journal, September 2018

Atomic-scale structural and chemical evolution of Li3V2(PO4)3 cathode cycled at high voltage window journal, May 2019

Identifying the Origin and Contribution of Surface Storage in TiO 2 (B) Nanotube Electrode by In Situ Dynamic Valence State Monitoring journal, July 2018

History, Evolution, and Future Status of Energy Storage
journal, May 2012

Electrical Energy Storage for the Grid: A Battery of Choices
journal, November 2011

Structure and electrochemistry of the spinel oxides LiTi2O4 and Li43Ti53O4
journal, May 1989

Zero-Strain Insertion Material of Li[Li[sub 1∕3]Ti[sub 5∕3]]O[sub 4] for Rechargeable Lithium Cells
journal, January 1995

Spinel Anodes for Lithium-Ion Batteries
journal, January 1994

Recent development and application of Li₄Ti₅O₁₂ as anode material of lithium ion battery
journal, September 2010

Safe and fast-charging Li-ion battery with long shelf life for power applications
journal, April 2011

Characterization of two phase distribution in electrochemically-lithiated spinel Li4Ti5O12 secondary particles by electron energy-loss spectroscopy
journal, September 2013

Two-phase separation in a lithiated spinel Li4Ti5O12 crystal as confirmed by electron energy-loss spectroscopy
journal, July 2014

Lithium Storage in Li4Ti5O12 Spinel: The Full Static Picture from Electron Microscopy
journal, May 2012

Lithium Migration in Li ₄ Ti ₅ O ₁₂ Studied Using in Situ Neutron Powder Diffraction
journal, March 2014

Evidence of Two-Phase Formation upon Lithium Insertion into the Li[sub 1.33]Ti[sub 1.67]O[sub 4] Spinel
journal, January 1999

A Kinetic Two-Phase and Equilibrium Solid Solution in Spinel Li4+xTi5O12
journal, December 2006

Small Change—Great Effect: Steep Increase of Li Ion Dynamics in Li ₄ Ti ₅ O ₁₂ at the Early Stages of Chemical Li Insertion
journal, February 2015

Li-Ion Diffusion in the Equilibrium Nanomorphology of Spinel Li _{4+ x} Ti ₅ O ₁₂
journal, January 2009

Microscopic Li self-diffusion parameters in the lithiated anode material Li4+xTi5O12 (0 ≤x≤ 3) measured by 7Li solid state NMR
journal, January 2007

Study of local structure and Li dynamics in () using 6Li and 7Li NMR spectroscopy
journal, April 2012

Discriminating the Mobile Ions from the Immobile Ones in Li _{4+ x} Ti ₅ O ₁₂ : ⁶ Li NMR Reveals the Main Li ⁺ Diffusion Pathway and Proposes a Refined Lithiation Mechanism
journal, May 2016

The Fine Line between a Two-Phase and Solid-Solution Phase Transformation and Highly Mobile Phase Interfaces in Spinel Li ₄₊ _x Ti ₅ O ₁₂
journal, December 2016

Sustainability and in situ monitoring in battery development
journal, December 2016

The electrochemical and local structural analysis of the mesoporous Li4Ti5O12 anode
journal, December 2014

An NMR Investigation of Lithium Occupancy of Different Sites in the Oxide Superconductor LiTi2O4 and Related Compounds
journal, July 2000

Lithium-7 nuclear magnetic resonance and Ti K-edge X-ray absorption spectroscopic investigation of electrochemical lithium insertion in Li4/3+xTi5/3O4
journal, June 2003

Coordination chemistry of Ti(IV) in silicate glasses and melts: I. XAFS study of titanium coordination in oxide model compounds
journal, August 1996

Electron Population Analysis by Full-Potential X-Ray Absorption Simulations
journal, March 1999

Determination of Ti coordination from pre-edge peaks in Ti $K$ -edge XANES
journal, December 2007

Electronic structure of the spinel Li4Ti5O12 studied by ab initio calculations and X-ray absorption spectroscopy
journal, February 2004

Excess lithium storage and charge compensation in nanoscale Li _{4+ x} Ti ₅ O ₁₂
journal, September 2013

Electrochemical properties of nano-sized Li4Ti5O12 powders synthesized by a sol–gel process and characterized by X-ray absorption spectroscopy
journal, August 2005

In situ neutron diffraction study of Li insertion in Li4Ti5O12
journal, June 2010

Electrochemical behavior and stability of Li4Ti5O12 in a broad voltage window
journal, November 2008

IFEFFIT : interactive XAFS analysis and FEFF fitting
journal, March 2001

ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors
journal, September 2009

Screened hybrid density functionals applied to solids
journal, April 2006

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

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase ${TiO}_{2}$
journal, December 2008

First-principles analysis on role of spinel (111) phase boundaries in Li _4+3x Ti ₅ O ₁₂ Li-ion battery anodes
journal, January 2016

Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method
journal, January 2005

Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces
journal, June 2016

Efficient implementation of core-excitation Bethe–Salpeter equation calculations
journal, December 2015

Bethe-Salpeter equation calculations of core excitation spectra
journal, March 2011

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

New techniques in electron energy-loss spectroscopy and energy-filtered imaging
journal, April 2003

Theoretical optical and x-ray spectra of liquid and solid H $_{2}$ O
journal, January 2012

An Electrochemical Cell for Operando Study of Lithium Batteries Using Synchrotron Radiation
journal, January 2010

Electronic Structure of the Electrochemically Delithiated Li[sub 1−x]FePO[sub 4] Electrodes Investigated by P K-edge X-Ray Absorption Spectroscopy
journal, January 2006

Multivariate Curve Resolution Analysis for Interpretation of Dynamic Cu K-Edge X-ray Absorption Spectroscopy Spectra for a Cu Doped V ₂ O ₅ Lithium Battery
journal, May 2010

MCR-ALS GUI 2.0: New features and applications
journal, January 2015

Vanadium K-Edge X-ray Absorption Spectroscopy as a Probe of the Heterogeneous Lithiation of V ₂ O ₅ : First-Principles Modeling and Principal Component Analysis
journal, October 2016

Lithium diffusion in the spinel phase ${Li}_{4}$ ${Ti}_{5}$ $O_{12}$ and in the rocksalt phase ${Li}_{7}$ ${Ti}_{5}$ $O_{12}$ of lithium titanate from first principles
journal, May 2014

Generalized Gradient Approximation Made Simple
journal, October 1996

Tailoring Native Defects and Zinc Impurities in Li ₄ Ti ₅ O ₁₂ : Insights from First-Principles Study
journal, February 2015

Atomistic Structure and Ab Initio Electrochemical Properties of Li ₄ Ti ₅ O ₁₂ Defect Spinel for Li Ion Batteries
journal, December 2013

Ab initio Studies on Li _{4+ x} Ti ₅ O ₁₂ Compounds as Anode Materials for Lithium-Ion Batteries
journal, October 2008

Elucidating the Phase Transformation of Li ₄ Ti ₅ O ₁₂ Lithiation at the Nanoscale
journal, March 2016

Phase stability and nondilute Li diffusion in spinel ${Li}_{1 + x} {Ti}_{2} O_{4}$
journal, March 2010

Ferroelectric distortion in ${SrTiO}_{3}$ thin films on $Si (001)$ by x-ray absorption fine structure spectroscopy: Experiment and first-principles calculations
journal, April 2007

Pressure-induced disappearance of the local rhombohedral distortion in BaTiO ₃
journal, May 2006

Ti 1s pre-edge features in rutile: a Bethe-Salpeter calculation
journal, May 2004

Atomic signatures of local environment from core-level spectroscopy in $β − {Ga}_{2} O_{3}$
journal, August 2016

Quasiparticle lifetime broadening in resonant x-ray scattering of ${NH}_{4} {NO}_{3}$
journal, July 2016

On the hydration and hydrolysis of carbon dioxide
journal, October 2011

Neutron diffraction study of Li 4 Ti 5 O 12 at low temperatures
journal, October 2014

Formation of the pre-edge structure and dramatic polarization dependence of Ti K NEXAFS in PbTiO3 crystals
journal, March 1995

Capturing metastable structures during high-rate cycling of LiFePO4 nanoparticle electrodes
journal, June 2014

Correlating Capacity Fading and Structural Changes in Li[sub 1+y]Mn[sub 2−y]O[sub 4−δ] Spinel Cathode Materials: A Systematic Study on the Effects of Li/Mn Ratio and Oxygen Deficiency
journal, January 2001

Novel lithium insertion material of LiCo1/3Ni1/3Mn1/3O2 for advanced lithium-ion batteries
journal, June 2003

Kinetics of non-equilibrium lithium incorporation in LiFePO4
journal, July 2011

Understanding the Zero-Strain Lithium Insertion Scheme of Li[Li _1/3 Ti _5/3 ]O ₄ : Structural Changes at Atomic Scale Clarified by Raman Spectroscopy
journal, January 2014

Toward Optimal Performance and In-Depth Understanding of Spinel Li ₄ Ti ₅ O ₁₂ Electrodes through Phase Field Modeling
journal, February 2018

Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water
journal, September 2018

Atomic-scale structural and chemical evolution of Li3V2(PO4)3 cathode cycled at high voltage window
journal, May 2019

Identifying the Origin and Contribution of Surface Storage in TiO ₂ (B) Nanotube Electrode by In Situ Dynamic Valence State Monitoring
journal, July 2018

Crystal structure, solid phase diffusion path and coefficient of Zr-doped Li ₄ Ti ₅ O ₁₂
journal, September 2019

Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
text, January 2018