(Invited) From Layered Oxides to Disordered Rocksalt Cathodes: The Role of Electronic Structure, Cation Order, and Structure on the Performance of Dense Cathode Materials

2021 ◽  
Vol MA2021-02 (2) ◽  
pp. 184-184
Author(s):  
Gerbrand Ceder
Keyword(s):  
Electronic Structure ◽  
Cathode Materials ◽  
Layered Oxides ◽  
Cation Order

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

Revealing the role of dopants in mitigating degradation phenomena in sodium-ion layered cathodes

2021 ◽  
Vol 23 (3) ◽  
pp. 2038-2045
Author(s):  
Kyoungmin Min ◽  
Young-Han Shin
Keyword(s):  
Cathode Materials ◽  
High Performance ◽  
High Stability ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Layered Cathode Materials ◽  
Layered Cathodes

Prevention of the degradation of sodium-based layered cathode materials is the key to developing high-performance and high-stability sodium-ion batteries.

Boosting Cycling Stability of Ni-rich Layered Oxide Cathode by Dry Coating of Ultrastable Li3V2(PO4)3 Nanoparticles

Nanoscale ◽  
2021 ◽  
Author(s):  
Dongdong Wang ◽  
Qizhang Yan ◽  
Mingqian Li ◽  
Hongpeng Gao ◽  
Jianhua Tian ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
Lithium Ion ◽  
High Energy ◽  
Cycling Stability ◽  
Next Generation ◽  
Layered Oxides ◽  
Dry Coating ◽  
Layered Oxide ◽  
Oxide Cathode

Nickel (Ni)-rich layered oxides such as LiNi0.6Co0.2Mn0.2O2 (NCM622) represent one of the most promising candidates for the next-generation high-energy lithium-ion batteries (LIBs). However, the pristine Ni-rich cathode materials usually suffer...

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

scholarly journals Stoichiometry and disorder influence over electronic structure in nanostructured VOx films

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
A. D’Elia ◽  
S. J. Rezvani ◽  
N. Zema ◽  
F. Zuccaro ◽  
M. Fanetti ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Distorted Octahedral Geometry ◽  
Edge Structure ◽  
Distorted Octahedral ◽  
X Ray Absorption ◽  
Complex Matter ◽  
Nanometric Size

AbstractWe present and discuss the role of nanoparticles size and stoichiometry over the local atomic environment of nanostructured VOx films. The samples have been characterized in situ using X-ray absorption near-edge structure (XANES) spectroscopy identifying the stoichiometry-dependent fingerprints of disordered atomic arrangement. In vanadium oxides, the ligand atoms arrange according to a distorted octahedral geometry depending on the oxidation state, e.g. trigonal distortion in V2O3 and tetragonal distortion in bulk VO2. We demonstrate, taking VO2 as a case study, that as a consequence of the nanometric size of the nanoparticles, the original ligands symmetry of the bulk is broken resulting in the coexistence of a continuum of distorted atomic conformations. The resulting modulation of the electronic structure of the nanostructured VOx as a function of the oxygen content reveals a stoichiometry-dependent increase of disorder in the ligands matrix. This work shows the possibility to produce VOx nanostructured films accessing new disordered phases and provides a unique tool to investigate the complex matter.

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