Insights in the electronic structure and redox reaction energy in LiFePO4 battery material from an accurate Tran-Blaha modified Becke Johnson potential

2015 ◽  
Vol 118 (12) ◽  
pp. 125107
Author(s):  
Rafael B. Araujo ◽  
J. S. de Almeida ◽  
A. Ferreira da Silva ◽  
Rajeev Ahuja
Keyword(s):  
Electronic Structure ◽  
Redox Reaction ◽  
Reaction Energy ◽  
Battery Material ◽  
Lifepo4 Battery

Revisiting polyanionic LiFePO4 battery material for electric vehicles

2021 ◽  
pp. 2130006
Author(s):  
Liming Lu ◽  
Guoqiang Jiang ◽  
Chunyan Gu ◽  
Jiangfeng Ni
Keyword(s):  
Electric Vehicles ◽  
Covalent Bond ◽  
Lattice Stability ◽  
Close Packed Structure ◽  
Strong Covalent Bond ◽  
Safety Features ◽  
Battery Material ◽  
Basic Features ◽  
Lifepo4 Battery ◽  
Metal Redox

Although oxide cathodes have been widely used in these Li-ion batteries, these cathodes suffer from instability of the oxygen close-packed structure. In contrast, polyanionic phosphates such as LiFePO4 have incredible lattice stability and safety features owing to the strong covalent bond of P-O, which constrains the oxygen atoms and minimizes the defects of the oxygen site, resulting in stable frameworks. In addition, the presence of the strong P-O covalent bond stabilizes the anti-bonding transitional metal redox couple through an M-O-P inductive effect to generate a relatively high potential. Hence, polyanionic LiFePO4 has been an ideal choice of cathode materials for batteries deployed in electric vehicles. In this review, we revisit the basic features and development of LiFePO4, as an attempt to speeding its future deployment in massive electric vehicles.

scholarly journals All-$t_{2g}$ Electronic Orbital Reconstruction of Monoclinic MoO$_2$ Battery Material

2020 ◽  
Author(s):  
Luis Craco ◽  
Stefano Leoni
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Parent Compound ◽  
Microscopic Description ◽  
Orbital Reconstruction ◽  
Battery Materials ◽  
Quantum Capacity ◽  
Structure Reconstruction ◽  
Orbital Electron ◽  
Battery Material

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO$_2$. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo $4d$-bands, we unearth the importance of multi-orbital electron interactions to MoO$_2$ parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO$_2$ battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials.

scholarly journals Modulating Electronic Structure of Nanomaterials to Enhance Polysulfides Confinement for Advanced Lithium-Sulfur Batteries

2021 ◽  
Author(s):  
Shuang Zhao ◽  
Yajuan Kang ◽  
Minjie Liu ◽  
Bihan Wen ◽  
Qi Fang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energy Storage ◽  
Redox Reaction ◽  
Storage Systems ◽  
Next Generation ◽  
Energy Storage Systems ◽  
Sulfur Species ◽  
Lithium Sulfur Batteries ◽  
Structure Of Nanomaterials ◽  
Lithium Sulfur

Lithium-sulfur (Li-S) battery is one of the most promising next-generation energy-storage systems. Nevertheless, owing to the low conductivity of sulfur species and the sluggish redox reaction, plenty of soluble lithium...

Electronic Structure and Solvation of Copper and Silver Ions: A Theoretical Picture of a Model Aqueous Redox Reaction

ChemInform ◽  
2004 ◽  
Vol 35 (23) ◽  
Author(s):  
Jochen Blumberger ◽  
Leonardo Bernasconi ◽  
Ivano Tavernelli ◽  
Rodolphe Vuilleumier ◽  
Michiel Sprik
Keyword(s):  
Electronic Structure ◽  
Redox Reaction ◽  
Silver Ions

scholarly journals All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material

2020 ◽  
Vol 10 (17) ◽  
pp. 5730
Author(s):  
Luis Craco ◽  
Stefano Leoni
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Parent Compound ◽  
Microscopic Description ◽  
Orbital Reconstruction ◽  
Battery Materials ◽  
Quantum Capacity ◽  
Structure Reconstruction ◽  
Orbital Electron ◽  
Battery Material

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO2. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo 4d-bands, we unearth the importance of multi-orbital electron interactions to MoO2 parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO2 battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials.

Electronic Structure and Solvation of Copper and Silver Ions:  A Theoretical Picture of a Model Aqueous Redox Reaction

2004 ◽  
Vol 126 (12) ◽  
pp. 3928-3938 ◽  
Author(s):  
Jochen Blumberger ◽  
Leonardo Bernasconi ◽  
Ivano Tavernelli ◽  
Rodolphe Vuilleumier ◽  
Michiel Sprik
Keyword(s):  
Electronic Structure ◽  
Redox Reaction ◽  
Silver Ions

Accurate multi-level electronic structure methods (MLSE-DFT) for atomization energies and reaction energy barriers

2007 ◽  
Vol 442 (4-6) ◽  
pp. 220-223 ◽  
Author(s):  
Yi-Lun Sun ◽  
Tsung-Hui Li ◽  
Jien-Lian Chen ◽  
Kuo-Jui Wu ◽  
Wei-Ping Hu
Keyword(s):  
Electronic Structure ◽  
Reaction Energy ◽  
Energy Barriers ◽  
Electronic Structure Methods ◽  
Multi Level

EELS Measurement of the Local Electronic Structure of Copper Atoms Segregated to Aluminum Grain Boundaries

1996 ◽  
Vol 54 ◽  
pp. 342-343
Author(s):  
S.J. Splinter ◽  
J. Bruley ◽  
P.E. Batson ◽  
D.A. Smith ◽  
R. Rosenberg
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Boundary Segregation ◽  
Thin Layers ◽  
Nominal Composition ◽  
Spatially Resolved ◽  
Service Lifetime ◽  
Heat Treated ◽  
Probe Size ◽  
Local Electronic Structure

It has long been known that the addition of Cu to Al interconnects improves the resistance to electromigration failure. It is generally accepted that this improvement is the result of Cu segregation to Al grain boundaries. The exact mechanism by which segregated Cu increases service lifetime is not understood, although it has been suggested that the formation of thin layers of θ-CuA12 (or some metastable substoichiometric precursor, θ’ or θ”) at the boundaries may be necessary. This paper reports measurements of the local electronic structure of Cu atoms segregated to Al grain boundaries using spatially resolved EELS in a UHV STEM. It is shown that segregated Cu exists in a chemical environment similar to that of Cu atoms in bulk θ-phase precipitates.Films of 100 nm thickness and nominal composition Al-2.5wt%Cu were deposited by sputtering from alloy targets onto NaCl substrates. The samples were solution heat treated at 748K for 30 min and aged at 523K for 4 h to promote equilibrium grain boundary segregation. EELS measurements were made using a Gatan 666 PEELS spectrometer interfaced to a VG HB501 STEM operating at 100 keV. The probe size was estimated to be 1 nm FWHM. Grain boundaries with the narrowest projected width were chosen for analysis. EDX measurements of Cu segregation were made using a VG HB603 STEM.

Sign in / Sign up

Export Citation Format

Share Document