Tracking the Chemical and Structural Evolution of the TiS2 Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Zhang, Liang; Sun, Dan; Kang, Jun; Wang, Hsiao-Tsu; Hsieh, Shang-Hsien; Pong, Way-Faung; Bechtel, Hans A.; Feng, Jun; Wang, Lin-Wang; Cairns, Elton J.; Guo, Jinghua

doi:10.1021/acs.nanolett.8b01680

Title: Tracking the Chemical and Structural Evolution of the TiS₂ Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Abstract

As the lightest and cheapest transition metal dichalcogenide, TiS₂ possesses great potential as an electrode material for lithium batteries due to the advantages of high energy density storage capability, fast ion diffusion rate, and low volume expansion. Despite the extensive investigation of its electrochemical properties, the fundamental discharge-charge reaction mechanism of the TiS₂ electrode is still elusive. In this paper, by a combination of ex situ and operando X-ray absorption spectroscopy with density functional theory calculations, we have clearly elucidated the evolution of the structural and chemical properties of TiS₂ during the discharge-charge processes. The lithium intercalation reaction is highly reversible and both Ti and sulfur are involved in the redox reaction during the discharge and charge processes. In contrast, the conversion reaction of TiS₂ is partially reversible in the first cycle. However, Ti–O related compounds are developed during electrochemical cycling over extended cycles, which results in the decrease of the conversion reaction reversibility and the rapid capacity fading. In addition, the solid electrolyte interphase formed on the electrode surface is found to be highly dynamic in the initial cycles and then gradually becomes more stable upon further cycling. Finally, such understanding is important for the future design and optimizationmore »« less

Authors:

^[1]; Sun, Dan ^[1]; Kang, Jun ^[1]; Wang, Hsiao-Tsu ^[2]; Hsieh, Shang-Hsien ^[3]; Pong, Way-Faung ^[4]; Bechtel, Hans A. ^[1]; Feng, Jun ^[1]; Wang, Lin-Wang ^[1];

^[5];

^[6]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
National Tsing Hua Univ., Hsinchu (Taiwan)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Tamkang Univ., Tamsui (Taiwan)
Tamkang Univ., Tamsui (Taiwan)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Santa Cruz, CA (United States)

Publication Date:: 2018-06-01

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1530367

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Nano Letters

Additional Journal Information:: Journal Volume: 18; Journal Issue: 7; Journal ID: ISSN 1530-6984

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 25 ENERGY STORAGE; Lithium ion batteries; TiS2; electronic structure; in situ and operando; X-ray absorption spectroscopy

Citation Formats


                    Zhang, Liang, Sun, Dan, Kang, Jun, Wang, Hsiao-Tsu, Hsieh, Shang-Hsien, Pong, Way-Faung, Bechtel, Hans A., Feng, Jun, Wang, Lin-Wang, Cairns, Elton J., and Guo, Jinghua. Tracking the Chemical and Structural Evolution of the TiS2 Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.nanolett.8b01680.

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                    Zhang, Liang, Sun, Dan, Kang, Jun, Wang, Hsiao-Tsu, Hsieh, Shang-Hsien, Pong, Way-Faung, Bechtel, Hans A., Feng, Jun, Wang, Lin-Wang, Cairns, Elton J., & Guo, Jinghua. Tracking the Chemical and Structural Evolution of the TiS2 Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy.  United States.  https://doi.org/10.1021/acs.nanolett.8b01680

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                    Zhang, Liang, Sun, Dan, Kang, Jun, Wang, Hsiao-Tsu, Hsieh, Shang-Hsien, Pong, Way-Faung, Bechtel, Hans A., Feng, Jun, Wang, Lin-Wang, Cairns, Elton J., and Guo, Jinghua. Fri .  
"Tracking the Chemical and Structural Evolution of the TiS2 Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy".  United States.  https://doi.org/10.1021/acs.nanolett.8b01680.  https://www.osti.gov/servlets/purl/1530367.

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@article{osti_1530367,

  title        = {Tracking the Chemical and Structural Evolution of the TiS2 Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy},

  author       = {Zhang, Liang and Sun, Dan and Kang, Jun and Wang, Hsiao-Tsu and Hsieh, Shang-Hsien and Pong, Way-Faung and Bechtel, Hans A. and Feng, Jun and Wang, Lin-Wang and Cairns, Elton J. and Guo, Jinghua},

  abstractNote = {As the lightest and cheapest transition metal dichalcogenide, TiS2 possesses great potential as an electrode material for lithium batteries due to the advantages of high energy density storage capability, fast ion diffusion rate, and low volume expansion. Despite the extensive investigation of its electrochemical properties, the fundamental discharge-charge reaction mechanism of the TiS2 electrode is still elusive. In this paper, by a combination of ex situ and operando X-ray absorption spectroscopy with density functional theory calculations, we have clearly elucidated the evolution of the structural and chemical properties of TiS2 during the discharge-charge processes. The lithium intercalation reaction is highly reversible and both Ti and sulfur are involved in the redox reaction during the discharge and charge processes. In contrast, the conversion reaction of TiS2 is partially reversible in the first cycle. However, Ti–O related compounds are developed during electrochemical cycling over extended cycles, which results in the decrease of the conversion reaction reversibility and the rapid capacity fading. In addition, the solid electrolyte interphase formed on the electrode surface is found to be highly dynamic in the initial cycles and then gradually becomes more stable upon further cycling. Finally, such understanding is important for the future design and optimization of TiS2 based electrodes for lithium batteries.},

  doi          = {10.1021/acs.nanolett.8b01680},

  journal      = {Nano Letters},

  number       = 7,

  volume       = 18,

  place        = {United States},

  year         = {2018},

  month        = {6}

}

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Figure 1: (a) Discharge/charge voltage profiles, (b) cycling performance and Coulombic efficiency of TiS₂ electrodes with a discharge cutoff voltage of 1.4 V. (c) Discharge/charge voltage profiles, (d) cycling performance and Coulombic efficiency of TiS₂ electrodes with a discharge cutoff voltage of 0.05 V. The specific current is 0.2 A/g.

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Molybdenum(IV) sulfide (MoS₂) has generated significant interest as an electroactive material for Li-ion batteries because of its high theoretical capacity, good rate capability, and minimal volume changes during cycling. An important challenge toward implementing this material is understanding the many polymorphs of MoS₂ that can be (de)stabilized by electrochemical lithiation and nanosizing. To this end, bulk MoS₂ and nanosheet-type MoS₂ were characterized both as solids (X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), and inductively coupled plasma-optical emission spectroscopy (ICP-OES)) and during electrochemical cycling within operando X-ray analysis compatible lithium cells (operando XRD and ex situ XAS).more »« less
Cited by 25
https://doi.org/10.1021/acsaem.9b01538

Full Text Available
Operando Grazing Incidence Small-Angle X-ray Scattering/X-ray Diffraction of Model Ordered Mesoporous Lithium-Ion Battery Anodes

Journal Article Bhaway, Sarang M. ; Qiang, Zhe ; Xia, Yanfeng ; ... - ACS Nano

Emergent lithium ion batteries commonly rely on nanostructuring of the active electrode materials to decrease the Li+ ion diffusion path length and to accommodate the strains associated with the insertion and de-insertion of Li+, but in many cases these nanostructures evolve during electrochemical charging-discharging. This change in the nanostructure can adversely impact performance, but challenges remain on how to control these changes from the perspective of morphological design. In order to start to address these questions, in-operando grazing incidence small angle x-ray scattering and x-ray diffraction (GISAXS/GIXD) were used to assess the structural evolution of a family of model orderedmore »« less
Cited by 31
https://doi.org/10.1021/acsnano.6b06708

Full Text Available
Conversion reaction of vanadium sulfide electrode in the lithium-ion cell: Reversible or not reversible?

Journal Article Zhang, Liang ; Wei, Qiulong ; Sun, Dan ; ... - Nano Energy

With the increasing interest in transition metal chalcogenides, sulfide minerals containing the disulfide unit (S₂^2-) have gained intensive attention for potential applications in energy storage devices, such as lithium-ion batteries (LIBs). Vanadium tetrasulfide (VS₄) possesses a unique linear-chain structure with a Peierls distortion and shows great promise for application in LIBs. However, its electrochemical reaction mechanism is still controversial, mainly due to the amorphous nature of the intermediates and final products. Here, by applying multiple X-ray spectroscopies, we reveal that VS₄ undergoes lithium intercalation and conversion reactions sequentially during the first discharge process, which are partially reversible in the subsequentmore »« less
Cited by 45
https://doi.org/10.1016/j.nanoen.2018.06.076

Full Text Available

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Title: Tracking the Chemical and Structural Evolution of the TiS2 Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

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Recent Developments on and Prospects for Electrode Materials with Hierarchical Structures for Lithium-Ion Batteries journal, November 2017

Design of Complex Nanomaterials for Energy Storage: Past Success and Future Opportunity journal, December 2017

The Li-Ion Rechargeable Battery: A Perspective journal, January 2013

Recent Advances in Ultrathin Two-Dimensional Nanomaterials journal, March 2017

Nanostructured Metal Chalcogenides for Energy Storage and Electrocatalysis journal, August 2017

MoS 2 -Based Nanocomposites for Electrochemical Energy Storage journal, December 2016

Electrical Energy Storage and Intercalation Chemistry journal, June 1976

Issues and challenges facing rechargeable lithium batteries journal, November 2001

Lithium Batteries and Cathode Materials journal, October 2004

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

A facile surface chemistry route to a stabilized lithium metal anode journal, July 2017

Titanium Disulfide Coated Carbon Nanotube Hybrid Electrodes Enable High Energy Density Symmetric Pseudocapacitors journal, December 2017

All-solid-state disordered LiTiS 2 pseudocapacitor journal, January 2017

Unveiling two-dimensional TiS 2 as an insertion host for the construction of high energy Li-ion capacitors journal, January 2017

All-solid-state lithium-ion batteries with TiS 2 nanosheets and sulphide solid electrolytes journal, January 2016

The lithium intercalates of the transition metal dichalcogenides journal, May 1975

Hybrid Mg 2+ /Li + Battery with Long Cycle Life and High Rate Capability journal, November 2014

High Power Nanocomposite TiS2 Cathodes for All-Solid-State Lithium Batteries journal, January 2011

TiS2–MWCNT hybrid as high performance anode in lithium-ion battery journal, August 2013

Fabrication of nanostructured silicon by metal-assisted etching and its effects on matrix-free laser desorption/ionization mass spectrometry journal, February 2011

“Water-in-Salt” electrolyte enabled LiMn2O4/TiS2 Lithium-ion batteries journal, September 2017

Electrochemical determination of the lithium ion diffusion coefficient in TiS2 journal, November 1981

Transition metal sulfides as cathodes for secondary lithium batteries—II. titanium sulfides journal, June 1977

Dynamic X‐Ray Diffraction journal, October 1978

Experimental and theoretical studies of the electronic structure of Ti S 2 journal, October 1996

Sulfur K -Edge X-Ray-Absorption Study of the Charge Transfer upon Lithium Intercalation into Titanium Disulfide journal, September 1996

Electronic structures and charge transfer in lithium and mercury intercalated titanium disulfides journal, June 1996

State-of-the-art characterization techniques for advanced lithium-ion batteries journal, March 2017

Application of Synchrotron Radiation Technologies to Electrode Materials for Li- and Na-Ion Batteries journal, July 2017

Synchrotron X-ray Analytical Techniques for Studying Materials Electrochemistry in Rechargeable Batteries journal, September 2017

Li Intercalation into 1D TiS 2 (en) Chains journal, February 2014

Phase evolution for conversion reaction electrodes in lithium-ion batteries journal, February 2014

In Situ X-Ray Absorption Spectroscopic Study of Li[sub 1.05]Ni[sub 0.35]Co[sub 0.25]Mn[sub 0.4]O[sub 2] Cathode Material Coated with LiCoO[sub 2] journal, January 2007

Na-Ion Intercalation and Charge Storage Mechanism in 2D Vanadium Carbide journal, July 2017

In Situ Electrochemistry of Rechargeable Battery Materials: Status Report and Perspectives journal, June 2017

Investigation of electronic and local structural changes during lithium uptake and release of nano-crystalline NiFe2O4 by X-ray absorption spectroscopy journal, February 2017

In Situ X-ray Absorption Spectroscopic Study on LiNi 0.5 Mn 0.5 O 2 Cathode Material during Electrochemical Cycling journal, August 2003

First principles study of nanostructured TiS2 electrodes for Na and Mg ion storage journal, July 2016

The electronic structure and ionic diffusion of nanoscale LiTiO2 anatase journal, January 2009

Beyond Intercalation-Based Li-Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions (Adv. Mater. 35/2010) journal, September 2010

Catalytic oxidation of Li 2 S on the surface of metal sulfides for Li−S batteries journal, January 2017

Sulfiphilic Nickel Phosphosulfide Enabled Li 2 S Impregnation in 3D Graphene Cages for Li-S Batteries journal, January 2017

Amorphous Metal Polysulfides: Electrode Materials with Unique Insertion/Extraction Reactions journal, June 2017

Electrochemically Induced High Capacity Displacement Reaction of PEO/MoS2/Graphene Nanocomposites with Lithium journal, May 2011

Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide journal, June 2015

Revealing the Electrochemical Charging Mechanism of Nanosized Li 2 S by in Situ and Operando X-ray Absorption Spectroscopy journal, July 2017

Understanding the Charging Mechanism of Lithium-Sulfur Batteries Using Spatially Resolved Operando X-Ray Absorption Spectroscopy journal, January 2016

Electrochemical Reaction Mechanism of the MoS 2 Electrode in a Lithium-Ion Cell Revealed by in Situ and Operando X-ray Absorption Spectroscopy journal, January 2018

Lithium ion battery applications of molybdenum disulfide (MoS 2 ) nanocomposites journal, January 2014

Structure and Electrochemistry of Copper Fluoride Nanocomposites Utilizing Mixed Conducting Matrices journal, August 2007

Conversion Reaction Mechanisms in Lithium Ion Batteries: Study of the Binary Metal Fluoride Electrodes journal, November 2011

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

Conversion Reaction-Based Oxide Nanomaterials for Lithium Ion Battery Anodes journal, December 2015

Unstable Single‐Layered Colloidal TiS 2 Nanodisks journal, July 2008

Evaluation of High-Resolution X-ray Absorption and Emission Spectroscopy for the Chemical Speciation of Binary Titanium Compounds journal, March 2009

XAFS Study on the Specific Deoxidation Behavior of Iron Titanate Catalyst for the Selective Catalytic Reduction of NO x with NH 3 journal, October 2013

Phase Transformations in TiS 2 during K Intercalation journal, July 2017

Fast kinetics of magnesium monochloride cations in interlayer-expanded titanium disulfide for magnesium rechargeable batteries journal, August 2017

Layered TiS 2 Positive Electrode for Mg Batteries journal, June 2016

Air-stable and freestanding lithium alloy/graphene foil as an alternative to lithium metal anodes journal, July 2017

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

Projector augmented-wave method journal, December 1994

Van der Waals density functionals applied to solids journal, May 2011

Structural characterization of an amorphous VS 4 and its lithiation/delithiation behavior studied by solid-state NMR spectroscopy journal, January 2019

The development of 2D materials for electrochemical energy applications: A mechanistic approach journal, March 2019

CuFeS2 as an anode material with an enhanced electrochemical performance for lithium-ion batteries fabricated from natural ore chalcopyrite journal, May 2019

Solvent exfoliation stabilizes TiS 2 nanosheets against oxidation, facilitating lithium storage applications journal, January 2019

Exploring the bottlenecks of anionic redox in Li-rich layered sulfides journal, November 2019

Sulfide cluster vacancies inducing an electrochemical reversibility improvement of titanium disulfide electrode material journal, January 2020

Atomic Sn 4+ Decorated into Vanadium Carbide MXene Interlayers for Superior Lithium Storage journal, December 2018

Title: Tracking the Chemical and Structural Evolution of the TiS₂ Electrode in the Lithium-Ion Cell Using Operando X-ray Absorption Spectroscopy

Recent Developments on and Prospects for Electrode Materials with Hierarchical Structures for Lithium-Ion Batteries
journal, November 2017

Design of Complex Nanomaterials for Energy Storage: Past Success and Future Opportunity
journal, December 2017

The Li-Ion Rechargeable Battery: A Perspective
journal, January 2013

Recent Advances in Ultrathin Two-Dimensional Nanomaterials
journal, March 2017

Nanostructured Metal Chalcogenides for Energy Storage and Electrocatalysis
journal, August 2017

MoS ₂ -Based Nanocomposites for Electrochemical Energy Storage
journal, December 2016

Electrical Energy Storage and Intercalation Chemistry
journal, June 1976

Issues and challenges facing rechargeable lithium batteries
journal, November 2001

Lithium Batteries and Cathode Materials
journal, October 2004

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

A facile surface chemistry route to a stabilized lithium metal anode
journal, July 2017

Titanium Disulfide Coated Carbon Nanotube Hybrid Electrodes Enable High Energy Density Symmetric Pseudocapacitors
journal, December 2017

All-solid-state disordered LiTiS ₂ pseudocapacitor
journal, January 2017

Unveiling two-dimensional TiS ₂ as an insertion host for the construction of high energy Li-ion capacitors
journal, January 2017

All-solid-state lithium-ion batteries with TiS ₂ nanosheets and sulphide solid electrolytes
journal, January 2016

The lithium intercalates of the transition metal dichalcogenides
journal, May 1975

Hybrid Mg ²⁺ /Li ⁺ Battery with Long Cycle Life and High Rate Capability
journal, November 2014

High Power Nanocomposite TiS2 Cathodes for All-Solid-State Lithium Batteries
journal, January 2011

TiS2–MWCNT hybrid as high performance anode in lithium-ion battery
journal, August 2013

Fabrication of nanostructured silicon by metal-assisted etching and its effects on matrix-free laser desorption/ionization mass spectrometry
journal, February 2011

“Water-in-Salt” electrolyte enabled LiMn2O4/TiS2 Lithium-ion batteries
journal, September 2017

Electrochemical determination of the lithium ion diffusion coefficient in TiS2
journal, November 1981

Transition metal sulfides as cathodes for secondary lithium batteries—II. titanium sulfides
journal, June 1977

Dynamic X‐Ray Diffraction
journal, October 1978

Experimental and theoretical studies of the electronic structure of Ti $S_{2}$
journal, October 1996

Sulfur K -Edge X-Ray-Absorption Study of the Charge Transfer upon Lithium Intercalation into Titanium Disulfide
journal, September 1996

Electronic structures and charge transfer in lithium and mercury intercalated titanium disulfides
journal, June 1996

State-of-the-art characterization techniques for advanced lithium-ion batteries
journal, March 2017

Application of Synchrotron Radiation Technologies to Electrode Materials for Li- and Na-Ion Batteries
journal, July 2017

Synchrotron X-ray Analytical Techniques for Studying Materials Electrochemistry in Rechargeable Batteries
journal, September 2017

Li Intercalation into 1D TiS ₂ (en) Chains
journal, February 2014

Phase evolution for conversion reaction electrodes in lithium-ion batteries
journal, February 2014

In Situ X-Ray Absorption Spectroscopic Study of Li[sub 1.05]Ni[sub 0.35]Co[sub 0.25]Mn[sub 0.4]O[sub 2] Cathode Material Coated with LiCoO[sub 2]
journal, January 2007

Na-Ion Intercalation and Charge Storage Mechanism in 2D Vanadium Carbide
journal, July 2017

In Situ Electrochemistry of Rechargeable Battery Materials: Status Report and Perspectives
journal, June 2017

Investigation of electronic and local structural changes during lithium uptake and release of nano-crystalline NiFe2O4 by X-ray absorption spectroscopy
journal, February 2017

In Situ X-ray Absorption Spectroscopic Study on LiNi _0.5 Mn _0.5 O ₂ Cathode Material during Electrochemical Cycling
journal, August 2003

First principles study of nanostructured TiS2 electrodes for Na and Mg ion storage
journal, July 2016

The electronic structure and ionic diffusion of nanoscale LiTiO2 anatase
journal, January 2009

Beyond Intercalation-Based Li-Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions (Adv. Mater. 35/2010)
journal, September 2010

Catalytic oxidation of Li ₂ S on the surface of metal sulfides for Li−S batteries
journal, January 2017

Sulfiphilic Nickel Phosphosulfide Enabled Li ₂ S Impregnation in 3D Graphene Cages for Li-S Batteries
journal, January 2017

Amorphous Metal Polysulfides: Electrode Materials with Unique Insertion/Extraction Reactions
journal, June 2017

Electrochemically Induced High Capacity Displacement Reaction of PEO/MoS2/Graphene Nanocomposites with Lithium
journal, May 2011

Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide
journal, June 2015

Revealing the Electrochemical Charging Mechanism of Nanosized Li ₂ S by in Situ and Operando X-ray Absorption Spectroscopy
journal, July 2017

Understanding the Charging Mechanism of Lithium-Sulfur Batteries Using Spatially Resolved Operando X-Ray Absorption Spectroscopy
journal, January 2016

Electrochemical Reaction Mechanism of the MoS ₂ Electrode in a Lithium-Ion Cell Revealed by in Situ and Operando X-ray Absorption Spectroscopy
journal, January 2018

Lithium ion battery applications of molybdenum disulfide (MoS ₂ ) nanocomposites
journal, January 2014

Structure and Electrochemistry of Copper Fluoride Nanocomposites Utilizing Mixed Conducting Matrices
journal, August 2007

Conversion Reaction Mechanisms in Lithium Ion Batteries: Study of the Binary Metal Fluoride Electrodes
journal, November 2011

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

Conversion Reaction-Based Oxide Nanomaterials for Lithium Ion Battery Anodes
journal, December 2015

Unstable Single‐Layered Colloidal TiS ₂ Nanodisks
journal, July 2008

Evaluation of High-Resolution X-ray Absorption and Emission Spectroscopy for the Chemical Speciation of Binary Titanium Compounds
journal, March 2009

XAFS Study on the Specific Deoxidation Behavior of Iron Titanate Catalyst for the Selective Catalytic Reduction of NO _x with NH ₃
journal, October 2013

Phase Transformations in TiS ₂ during K Intercalation
journal, July 2017

Fast kinetics of magnesium monochloride cations in interlayer-expanded titanium disulfide for magnesium rechargeable batteries
journal, August 2017

Layered TiS ₂ Positive Electrode for Mg Batteries
journal, June 2016

Air-stable and freestanding lithium alloy/graphene foil as an alternative to lithium metal anodes
journal, July 2017

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

Projector augmented-wave method
journal, December 1994

Van der Waals density functionals applied to solids
journal, May 2011

Structural characterization of an amorphous VS ₄ and its lithiation/delithiation behavior studied by solid-state NMR spectroscopy
journal, January 2019

The development of 2D materials for electrochemical energy applications: A mechanistic approach
journal, March 2019

CuFeS2 as an anode material with an enhanced electrochemical performance for lithium-ion batteries fabricated from natural ore chalcopyrite
journal, May 2019

Solvent exfoliation stabilizes TiS ₂ nanosheets against oxidation, facilitating lithium storage applications
journal, January 2019

Exploring the bottlenecks of anionic redox in Li-rich layered sulfides
journal, November 2019

Sulfide cluster vacancies inducing an electrochemical reversibility improvement of titanium disulfide electrode material
journal, January 2020

Atomic Sn ⁴⁺ Decorated into Vanadium Carbide MXene Interlayers for Superior Lithium Storage
journal, December 2018