Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design

Thomas A. Wynn; Chengcheng Fang; Minghao Zhang; Haodong Liu; Daniel M. Davies; Xuefeng Wang; Derek Lau; Jungwoo Z. Lee; Bo-Yuan Huang; Kuan-Zong Fung; Chung-Ta Ni; Ying Shirley Meng

doi:10.1039/c8ta06296j

Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design

Journal of Materials Chemistry A ◽

10.1039/c8ta06296j ◽

2018 ◽

Vol 6 (47) ◽

pp. 24651-24659 ◽

Cited By ~ 3

Author(s):

Thomas A. Wynn ◽

Chengcheng Fang ◽

Minghao Zhang ◽

Haodong Liu ◽

Daniel M. Davies ◽

...

Keyword(s):

Density Functional Theory ◽

Cathode Materials ◽

Density Functional ◽

Rational Design ◽

Oxygen Release ◽

Functional Theory ◽

Layered Oxide ◽

Substitutional Doping ◽

Redox Active ◽

Cationic Substitution

Density functional theory is coupled with experiment to explore the ability of substitutional doping to improve oxygen stability in Li-rich layered oxide bulk.

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(Invited) Mitigating Oxygen Release in Anionic-Redox-Active Cathode Materials By Cationic Substitution through Rational Design

ECS Meeting Abstracts ◽

10.1149/ma2019-04/1/61 ◽

2019 ◽

Keyword(s):

Cathode Materials ◽

Rational Design ◽

Oxygen Release ◽

Redox Active ◽

Cationic Substitution

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A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption Spectra of Organoimido-Substituted Hexamolybdates

The Journal of Physical Chemistry C ◽

10.1021/jp3106452 ◽

2013 ◽

Vol 117 (5) ◽

pp. 2245-2251 ◽

Cited By ~ 32

Author(s):

Jing Wang ◽

Sha Cong ◽

Shizheng Wen ◽

Likai Yan ◽

Zhongmin Su

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Electronic Absorption ◽

Density Functional ◽

Rational Design ◽

Electronic Absorption Spectra ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dye Sensitizer

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Rational Design of Carbazole- and Carboline-Based Ambipolar Host Materials for Blue Electrophosphorescence: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp500665k ◽

2014 ◽

Vol 118 (38) ◽

pp. 21741-21754 ◽

Cited By ~ 29

Author(s):

E. Varathan ◽

Dolly Vijay ◽

V. Subramanian

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Rational Design ◽

Density Functional Theory Study ◽

Functional Theory ◽

Host Materials

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RATIONAL DESIGN OF MOLECULARLY IMPRINTED POLYMERS: A DENSITY FUNCTIONAL THEORY APPROACH

Advanced Polymeric Materials ◽

10.1201/b18943-10 ◽

2016 ◽

pp. 95-116

Keyword(s):

Density Functional Theory ◽

Molecularly Imprinted Polymers ◽

Density Functional ◽

Rational Design ◽

Theory Approach ◽

Functional Theory ◽

Molecularly Imprinted ◽

Imprinted Polymers

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Impact of High Valence State Cation Ti/Ta Surface Doping on the Stabilization of Spinel LiNi0.5 Mn1.5 O4 Cathode Materials: A Systematic Density Functional Theory Investigation

Advanced Materials Interfaces ◽

10.1002/admi.201800077 ◽

2018 ◽

Vol 5 (12) ◽

pp. 1800077 ◽

Cited By ~ 13

Author(s):

Yuyang Chen ◽

Liubin Ben ◽

Bin Chen ◽

Wenwu Zhao ◽

Xuejie Huang

Keyword(s):

Density Functional Theory ◽

Cathode Materials ◽

Valence State ◽

Density Functional ◽

Functional Theory ◽

Surface Doping ◽

High Valence State

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Controlling the electronic and optical properties of HfS2 mono-layers via lanthanide substitutional doping: a DFT+U study

RSC Advances ◽

10.1039/d0ra02464c ◽

2020 ◽

Vol 10 (27) ◽

pp. 15670-15676 ◽

Cited By ~ 1

Author(s):

K. O. Obodo ◽

G. Gebreyesus ◽

C. N. M. Ouma ◽

J. T. Obodo ◽

S. O. Ezeonu ◽

...

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Mono Layer ◽

Substitutional Doping ◽

Dopant Atoms

Density functional theory with the Hubbard U parameter calculations were carried out to investigate the structural, electronic and optical properties of lanthanide dopant atoms in the HfS2 mono-layer..

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Substitutional doping of bore, aluminum, silicon, phosphor and nitrogen in graphene for fuel cell Density functional theory study

2013 International Conference on Renewable Energy Research and Applications (ICRERA) ◽

10.1109/icrera.2013.6749883 ◽

2013 ◽

Author(s):

Tarik Bordjiba ◽

Hicham Aguibi ◽

Ourida Mahmoudi ◽

Youcef Guetteche

Keyword(s):

Density Functional Theory ◽

Fuel Cell ◽

Cell Density ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Substitutional Doping ◽

Aluminum Silicon

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Density functional theory based direct comparison of coherent tunneling and electron hopping in redox-active single-molecule junctions

Physical Review B ◽

10.1103/physrevb.91.125410 ◽

2015 ◽

Vol 91 (12) ◽

Cited By ~ 15

Author(s):

Georg Kastlunger ◽

Robert Stadler

Keyword(s):

Density Functional Theory ◽

Single Molecule ◽

Density Functional ◽

Electron Hopping ◽

Functional Theory ◽

Redox Active ◽

Single Molecule Junctions ◽

Coherent Tunneling

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Substitutional doping of BN nanotube by transition metal: A density functional theory simulation

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2010.12.026 ◽

2011 ◽

Vol 964 (1-3) ◽

pp. 199-206 ◽

Cited By ~ 30

Author(s):

Xi-Mao Li ◽

Wei Quan Tian ◽

Qi Dong ◽

Xu-Ri Huang ◽

Chia-Chung Sun ◽

...

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Substitutional Doping ◽

Bn Nanotube

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Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations

Chemistry of Materials ◽

10.1021/acs.chemmater.5b00875 ◽

2015 ◽

Vol 27 (9) ◽

pp. 3456-3461 ◽

Cited By ~ 74

Author(s):

Yurui Gao ◽

Xuefeng Wang ◽

Jun Ma ◽

Zhaoxiang Wang ◽

Liquan Chen

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Cathode Materials ◽

Density Functional ◽

Functional Theory

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