Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate
- Authors:
-
- Stony Brook Univ., NY (United States). Dept. of Materials Science and Chemical Engineering
- Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
- Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
- Weizmann Inst. of Science, Rehovot (Israel). Dept. of Materials and Interfaces
- Brookhaven National Lab. (BNL), Upton, NY (United States). Sustainable Energy Technologies Dept.
- National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Materials Measurement Science Division
- Stony Brook Univ., NY (United States). Dept. of Materials Science and Chemical Engineering; Brookhaven National Lab. (BNL), Upton, NY (United States). Chemistry Division
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Mesoscale Transport Properties (m2mt); Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1488846
- Alternate Identifier(s):
- OSTI ID: 1488636; OSTI ID: 1493188
- Report Number(s):
- BNL-210811-2018-JAAM; BNL-211241-2019-JAAM
Journal ID: ISSN 2475-9953; PRMHAR
- Grant/Contract Number:
- SC0012704; AC02-98CH10886; AC02-05CH11231; SC0012673; 16–039
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 12; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Citation Formats
Singh, Harishchandra, Topsakal, Mehmet, Attenkofer, Klaus, Wolf, Tamar, Leskes, Michal, Duan, Yandong, Wang, Feng, Vinson, John, Lu, Deyu, and Frenkel, Anatoly I. Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.125403.
Singh, Harishchandra, Topsakal, Mehmet, Attenkofer, Klaus, Wolf, Tamar, Leskes, Michal, Duan, Yandong, Wang, Feng, Vinson, John, Lu, Deyu, & Frenkel, Anatoly I. Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate. United States. https://doi.org/10.1103/PhysRevMaterials.2.125403
Singh, Harishchandra, Topsakal, Mehmet, Attenkofer, Klaus, Wolf, Tamar, Leskes, Michal, Duan, Yandong, Wang, Feng, Vinson, John, Lu, Deyu, and Frenkel, Anatoly I. Thu .
"Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate". United States. https://doi.org/10.1103/PhysRevMaterials.2.125403. https://www.osti.gov/servlets/purl/1488846.
@article{osti_1488846,
title = {Identification of dopant site and its effect on electrochemical activity in Mn-doped lithium titanate},
author = {Singh, Harishchandra and Topsakal, Mehmet and Attenkofer, Klaus and Wolf, Tamar and Leskes, Michal and Duan, Yandong and Wang, Feng and Vinson, John and Lu, Deyu and Frenkel, Anatoly I.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.125403},
journal = {Physical Review Materials},
number = 12,
volume = 2,
place = {United States},
year = {Thu Dec 20 00:00:00 EST 2018},
month = {Thu Dec 20 00:00:00 EST 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 20 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005
- Ravel, B.; Newville, M.
- Journal of Synchrotron Radiation, Vol. 12, Issue 4
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Multi-Stage Structural Transformations in Zero-Strain Lithium Titanate Unveiled by in Situ X-ray Absorption Fingerprints
journal, November 2017
- Zhang, Wei; Topsakal, Mehmet; Cama, Christina
- Journal of the American Chemical Society, Vol. 139, Issue 46
Challenges of Spinel Li 4 Ti 5 O 12 for Lithium-Ion Battery Industrial Applications
journal, January 2017
- Yuan, Tao; Tan, Zhuopeng; Ma, Chunrong
- Advanced Energy Materials, Vol. 7, Issue 12
Enhanced high-rate performance of sub-micro Li4Ti4.95Zn0.05O12 as anode material for lithium-ion batteries
journal, July 2012
- Wu, Dongmei; Cheng, Yuanping
- Ionics, Vol. 19, Issue 3
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
- Ganapathy, Swapna; Vasileiadis, Alexandros; Heringa, Jouke R.
- Advanced Energy Materials, Vol. 7, Issue 9
Spectroscopic fingerprints of valence and spin states in manganese oxides and fluorides
journal, May 2013
- Qiao, Ruimin; Chin, Timothy; Harris, Stephen J.
- Current Applied Physics, Vol. 13, Issue 3
Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex
journal, January 2009
- Bressler, Ch.; Milne, C.; Pham, V. -T.
- Science, Vol. 323, Issue 5913
Phase transition in the spinel Li4Ti5O12 induced by lithium insertion
journal, June 2003
- Kubiak, Pierre; Garcia, Aurélie; Womes, Manfred
- Journal of Power Sources, Vol. 119-121
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Solving local structure around dopants in metal nanoparticles with ab initio modeling of X-ray absorption near edge structure
journal, January 2016
- Timoshenko, Janis; Shivhare, Atal; Scott, Robert W. J.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 29
Size Dependence of Doping by a Vacancy Formation Reaction in Copper Sulfide Nanocrystals
journal, July 2017
- Elimelech, Orian; Liu, Jing; Plonka, Anna M.
- Angewandte Chemie International Edition, Vol. 56, Issue 35
Applications of Modulation Excitation Spectroscopy in Heterogeneous Catalysis
journal, January 2017
- Müller, Philipp; Hermans, Ive
- Industrial & Engineering Chemistry Research, Vol. 56, Issue 5
Structure and high rate performance of Ni2+ doped Li4Ti5O12 for lithium ion battery
journal, December 2013
- Lin, Chunfu; Lai, Man On; Lu, Li
- Journal of Power Sources, Vol. 244
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Local Structure and Lithium Diffusion Pathways in Li 4 Mn 2 O 5 High Capacity Cathode Probed by Total Scattering and XANES
journal, April 2018
- Diaz-Lopez, Maria; Freire, Melanie; Joly, Yves
- Chemistry of Materials, Vol. 30, Issue 9
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Observation of high-spin mixed oxidation state of cobalt in ceramic Co 3 TeO 6
journal, December 2014
- Singh, Harishchandra; Ghosh, Haranath; Chandrasekhar Rao, T. V.
- Journal of Applied Physics, Vol. 116, Issue 21
Tunable electronic and magnetic properties of two-dimensional materials and their one-dimensional derivatives: Tunable electronic and magnetic properties of two-dimensional materials
journal, March 2016
- Zhang, Zhuhua; Liu, Xiaofei; Yu, Jin
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 4
Performance of DFT+ U Approaches in the Study of Catalytic Materials
journal, November 2016
- Capdevila-Cortada, Marçal; Łodziana, Zbigniew; López, Núria
- ACS Catalysis, Vol. 6, Issue 12
High rate capability and long-term cyclability of Li4Ti4.9V0.1O12 as anode material in lithium ion battery
journal, October 2011
- Yu, Zijia; Zhang, Xianfa; Yang, Guiling
- Electrochimica Acta, Vol. 56, Issue 24
Mn-substituted spinel Li4Ti5O12 materials studied by multifrequency EPR spectroscopy
journal, January 2013
- Kaftelen, Hülya; Tuncer, Mustafa; Tu, Suyan
- Journal of Materials Chemistry A, Vol. 1, Issue 34
Implications of Occupational Disorder on Ion Mobility in Li 4 Ti 5 O 12 Battery Materials
journal, May 2017
- Heenen, Hendrik H.; Scheurer, Christoph; Reuter, Karsten
- Nano Letters, Vol. 17, Issue 6
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Practical aspects of running the WIEN2k code for electron spectroscopy
journal, January 2007
- Hébert, C.
- Micron, Vol. 38, Issue 1
Progress in the theory and interpretation of XANES
journal, January 2005
- Rehr, J. J.; Ankudinov, A. L.
- Coordination Chemistry Reviews, Vol. 249, Issue 1-2
The 1s x-ray absorption pre-edge structures in transition metal oxides
journal, February 2009
- de Groot, Frank; Vankó, György; Glatzel, Pieter
- Journal of Physics: Condensed Matter, Vol. 21, Issue 10
Endogenous Dynamic Nuclear Polarization for Natural Abundance 17 O and Lithium NMR in the Bulk of Inorganic Solids
journal, November 2018
- Wolf, Tamar; Kumar, Sandeep; Singh, Harishchandra
- Journal of the American Chemical Society, Vol. 141, Issue 1
Li2CuTi3O8–Li4Ti5O12 double spinel anode material with improved rate performance for Li-ion batteries
journal, January 2009
- Wang, Da; Xu, Hua-Yun; Gu, Man
- Electrochemistry Communications, Vol. 11, Issue 1
Lithium diffusion in the spinel phase and in the rocksalt phase of lithium titanate from first principles
journal, May 2014
- Ziebarth, Benedikt; Klinsmann, Markus; Eckl, Thomas
- Physical Review B, Vol. 89, Issue 17
Ab initio and experimental pre-edge investigations of the Mn -edge XANES in oxide-type materials
journal, April 2005
- Farges, François
- Physical Review B, Vol. 71, Issue 15
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
- Schmidt, Walter; Bottke, Patrick; Sternad, Michael
- Chemistry of Materials, Vol. 27, Issue 5
Porous Li4Ti5O12 Coated with N-Doped Carbon from Ionic Liquids for Li-Ion Batteries
journal, February 2011
- Zhao, Liang; Hu, Yong-Sheng; Li, Hong
- Advanced Materials, Vol. 23, Issue 11, p. 1385-1388
Organic/Inorganic Metal Halide Perovskite Optoelectronic Devices beyond Solar Cells
journal, March 2018
- Sun, Jiachen; Wu, Jiang; Tong, Xin
- Advanced Science, Vol. 5, Issue 5
Yttrium-modified Li 4 Ti 5 O 12 as an effective anode material for lithium ion batteries with outstanding long-term cyclability and rate capabilities
journal, January 2013
- Bai, Yu-Jun; Gong, Chen; Lun, Ning
- J. Mater. Chem. A, Vol. 1, Issue 1
Efficient implementation of core-excitation Bethe–Salpeter equation calculations
journal, December 2015
- Gilmore, K.; Vinson, John; Shirley, E. L.
- Computer Physics Communications, Vol. 197
Bethe-Salpeter equation calculations of core excitation spectra
journal, March 2011
- Vinson, J.; Rehr, J. J.; Kas, J. J.
- Physical Review B, Vol. 83, Issue 11
A Relativistic Equation for Bound-State Problems
journal, December 1951
- Salpeter, E. E.; Bethe, H. A.
- Physical Review, Vol. 84, Issue 6
Quadrupolar transitions and medium-range-order effects in metal -edge x-ray absorption spectra of transition-metal compounds
journal, July 2004
- Wu, Z. Y.; Xian, D. C.; Hu, T. D.
- Physical Review B, Vol. 70, Issue 3
Giant Electrostriction in Gd-Doped Ceria
journal, August 2012
- Korobko, Roman; Patlolla, Anitha; Kossoy, Anna
- Advanced Materials, Vol. 24, Issue 43
Studies of the location of precious metals in nanocrystalline titanium dioxide using XRD and XANES
journal, March 2007
- Rammutla, K. E.; Savin, S. L. P.; Matshaba, M. G.
- physica status solidi (c), Vol. 4, Issue 3
In-situ extended X-ray absorption fine structure study of electrostriction in Gd doped ceria
journal, January 2015
- Korobko, Roman; Lerner, Alyssa; Li, Yuanyuan
- Applied Physics Letters, Vol. 106, Issue 4
Strain-Induced Bond Buckling and Its Role in Insulating Properties of Cr-Doped
journal, November 2006
- Frenkel, A. I.; Pease, D. M.; Budnick, J. I.
- Physical Review Letters, Vol. 97, Issue 19
New techniques in electron energy-loss spectroscopy and energy-filtered imaging
journal, April 2003
- Egerton, R. F.
- Micron, Vol. 34, Issue 3-5
High-rate-capability Graphene Oxide/Li4Ti5O12-composite Anode for Lithium-Ion Batteries
journal, April 2017
- Li, Wen
- International Journal of Electrochemical Science
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Multiple Scattering Calculations of Bonding and X-ray Absorption Spectroscopy of Manganese Oxides
journal, April 2003
- Gilbert, B.; Frazer, B. H.; Belz, A.
- The Journal of Physical Chemistry A, Vol. 107, Issue 16
Investigation of periodically driven systems by x-ray absorption spectroscopy using asynchronous data collection mode
journal, April 2018
- Singh, H.; Donetsky, D.; Liu, J.
- Review of Scientific Instruments, Vol. 89, Issue 4
Widths of the Atomic k–n7 Levels
journal, January 2001
- Campbell, J. L.; Papp, Tibor
- Atomic Data and Nuclear Data Tables, Vol. 77, Issue 1
An upper limit of Cr-doping level to Retain Zero-strain Characteristics of Li4Ti5O12 Anode Material for Li-ion Batteries
journal, February 2017
- Song, Hannah; Jeong, Tae-Gyung; Yun, Su-Won
- Scientific Reports, Vol. 7, Issue 1
Building better batteries
journal, February 2008
- Armand, M.; Tarascon, J.-M.
- Nature, Vol. 451, Issue 7179, p. 652-657
Front Cover: Improved Free-Energy Landscape Quantification Illustrated with a Computationally Designed Protein-Ligand Interaction (ChemPhysChem 1/2018)
journal, December 2017
- Van Patten, William J.; Walder, Robert; Adhikari, Ayush
- ChemPhysChem, Vol. 19, Issue 1
Reversed Nanoscale Kirkendall Effect in Au–InAs Hybrid Nanoparticles
journal, October 2016
- Liu, Jing; Amit, Yorai; Li, Yuanyuan
- Chemistry of Materials, Vol. 28, Issue 21
Recent advances of Li 4 Ti 5 O 12 as a promising next generation anode material for high power lithium-ion batteries
journal, January 2015
- Yi, Ting-Feng; Yang, Shuang-Yuan; Xie, Ying
- Journal of Materials Chemistry A, Vol. 3, Issue 11
Studies of Mg-Substituted Li4−xMgxTi5O12 Spinel Electrodes (0≤x≤1) for Lithium Batteries
journal, January 2001
- Chen, C. H.; Vaughey, J. T.; Jansen, A. N.
- Journal of The Electrochemical Society, Vol. 148, Issue 1, p. A102-A104
Evaluation of MnO x , Mn 2 O 3 , and Mn 3 O 4 Electrodeposited Films for the Oxygen Evolution Reaction of Water
journal, June 2014
- Ramírez, Alejandra; Hillebrand, Philipp; Stellmach, Diana
- The Journal of Physical Chemistry C, Vol. 118, Issue 26
Nonresonant valence-to-core x-ray emission spectroscopy of niobium
journal, March 2018
- Ravel, Bruce; Kropf, A. Jeremy; Yang, Dali
- Physical Review B, Vol. 97, Issue 12
Cations Distribution and Valence States in Mn-Substituted Li 4 Ti 5 O 12 Structure
journal, July 2008
- Capsoni, Doretta; Bini, Marcella; Massarotti, Vincenzo
- Chemistry of Materials, Vol. 20, Issue 13
EXAFS, XANES, and DFT study of the mixed-valence compound : Site-selective substitution of Fe for Mn
journal, July 2010
- Wunderlich, F.; Leisegang, T.; Weißbach, T.
- Physical Review B, Vol. 82, Issue 1
Cr and Ni Doping of Li 4 Ti 5 O 12 : Cation Distribution and Functional Properties
journal, October 2009
- Capsoni, Doretta; Bini, Marcella; Massarotti, Vincenzo
- The Journal of Physical Chemistry C, Vol. 113, Issue 45
Zero-Strain Insertion Material of Li[Li[sub 1∕3]Ti[sub 5∕3]]O[sub 4] for Rechargeable Lithium Cells
journal, January 1995
- Ohzuku, Tsutomu
- Journal of The Electrochemical Society, Vol. 142, Issue 5
Time Resolved Operando X-ray Techniques in Catalysis, a Case Study: CO Oxidation by O2 over Pt Surfaces and Alumina Supported Pt Catalysts
journal, February 2017
- Newton, Mark
- Catalysts, Vol. 7, Issue 12
From Impurity Doping to Metallic Growth in Diffusion Doping: Properties and Structure of Silver-Doped InAs Nanocrystals
journal, October 2015
- Amit, Yorai; Li, Yuanyuan; Frenkel, Anatoly I.
- ACS Nano, Vol. 9, Issue 11
Emerging operando and x-ray pair distribution function methods for energy materials development
journal, March 2016
- Chapman, Karena W.
- MRS Bulletin, Vol. 41, Issue 3
AMnO3 (A = Sr, La, Ca, Y) Perovskite Oxides as Oxygen Reduction Electrocatalysts
journal, January 2018
- Celorrio, V.; Calvillo, L.; Granozzi, G.
- Topics in Catalysis, Vol. 61, Issue 3-4
Works referencing / citing this record:
Doping site identification in 112 iron pnictides through a first-principles core-electron spectroscopic study
journal, June 2019
- Ghosh, Haranath; Ghosh, Soumyadeep; Ghosh, Abyay
- Journal of Synchrotron Radiation, Vol. 26, Issue 4