Delithiated states of layered cathode materials: doping and dispersion interaction effects on the structure
Here we present results of density functional theory (DFT) study of delithiated structures of layered LiNiO2 (LNO, Li12Ni12O24 model) cathode material and its doped analogue LiNi 0.833 Co 0.083 Al 0.083O2 (N 10 C 1 A 1 , Li 12 Ni 10 CoAlO 24 model). The paper is aimed at independent elucidation of d...
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| Published in: | EPJ Web of Conferences Vol. 177; p. 2001 |
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| Abstract | Here we present results of density functional theory (DFT) study of delithiated structures of layered LiNiO2 (LNO, Li12Ni12O24 model) cathode material and its doped analogue LiNi
0.833
Co
0.083
Al
0.083O2
(N
10
C
1
A
1
, Li
12
Ni
10
CoAlO
24
model). The paper is aimed at independent elucidation of doping and dispersion interaction effects on the structural stability of cathode materials studied. For this purpose, the LNO and N
10
C
1
A
1
configurational spaces consisting of 87 and 4512 crystallographically independent configurations (obtained starting from 2×2×1 supercell of R-3m structure of LNO) are optimized within a number of DFT models. Based on a comparison of the calculated dependencies for the lattice parameters with the results of in situ neutron diffraction experiments, the most pronounced effect of cathode material stabilization is due to the dispersion interaction. In turn, the doping effect is found to affect cathode structure behavior at the latest stages of delithiation only. |
|---|---|
| AbstractList | Here we present results of density functional theory (DFT) study of delithiated structures of layered LiNiO2 (LNO, Li12Ni12O24 model) cathode material and its doped analogue LiNi
0.833
Co
0.083
Al
0.083O2
(N
10
C
1
A
1
, Li
12
Ni
10
CoAlO
24
model). The paper is aimed at independent elucidation of doping and dispersion interaction effects on the structural stability of cathode materials studied. For this purpose, the LNO and N
10
C
1
A
1
configurational spaces consisting of 87 and 4512 crystallographically independent configurations (obtained starting from 2×2×1 supercell of R-3m structure of LNO) are optimized within a number of DFT models. Based on a comparison of the calculated dependencies for the lattice parameters with the results of in situ neutron diffraction experiments, the most pronounced effect of cathode material stabilization is due to the dispersion interaction. In turn, the doping effect is found to affect cathode structure behavior at the latest stages of delithiation only. Here we present results of density functional theory (DFT) study of delithiated structures of layered LiNiO2 (LNO, Li12Ni12O24 model) cathode material and its doped analogue LiNi0.833Co0.083Al0.083O2 (N10C1A1, Li12Ni10CoAlO24 model). The paper is aimed at independent elucidation of doping and dispersion interaction effects on the structural stability of cathode materials studied. For this purpose, the LNO and N10C1A1 configurational spaces consisting of 87 and 4512 crystallographically independent configurations (obtained starting from 2×2×1 supercell of R-3m structure of LNO) are optimized within a number of DFT models. Based on a comparison of the calculated dependencies for the lattice parameters with the results of in situ neutron diffraction experiments, the most pronounced effect of cathode material stabilization is due to the dispersion interaction. In turn, the doping effect is found to affect cathode structure behavior at the latest stages of delithiation only. |
| Author | Eremin, Roman Zolotarev, Pavel Bobrikov, Ivan |
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| Cites_doi | 10.1149/2.066405jes 10.1107/S205225251402329X 10.1021/acs.jpcc.7b09760 10.1557/jmr.2014.297 10.1063/1.3382344 10.1021/acs.chemmater.6b02627 10.1021/acs.jpcc.5b06240 10.1088/0953-8984/19/25/256201 10.1103/PhysRevB.54.11169 10.1021/cr500207g 10.1103/PhysRevB.84.045115 10.1016/j.jssc.2016.09.015 10.1016/j.mser.2012.05.003 10.1016/j.jpowsour.2017.10.052 10.1021/cg500498k 10.1039/C4CP05552G 10.1021/cm503833b 10.1039/C5CP07128C |
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| Copyright | 2018. This work is licensed under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and conditions, you may use this content in accordance with the terms of the License. |
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| DOI | 10.1051/epjconf/201817702001 |
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| Editor | Aparin, A. Chudoba, V. Friesen, A. Verkheev, A. Bobrikov, I. |
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| References | Grimme (R16) 2010; 132 Pang (R11) 2014; 30 Antipov (R4) 2015; 2 Kresse (R15) 1996; 54 Obrovac (R2) 2014; 114 Dixit (R8) 2016; 18 Chevrier (R1) 2014; 161 Robert (R10) 2015; 27 Bhatt (R5) 2015; 17 Kong (R9) 2016; 28 Yang (R7) 2016; 244 Bobrikov (R12) 2017; 372 Blatov (R14) 2014; 14 Jain (R17) 2011; 84 Xu (R3) 2012; 73 Eremin (R13) 2017; 121 Aykol (R6) 2015; 119 Grau-Crespo (R18) 2007; 19 |
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| Title | Delithiated states of layered cathode materials: doping and dispersion interaction effects on the structure |
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