Substrate‐mediated dispersion interaction effects in the properties of a physisorbed gas

1993 ◽  
Vol 99 (5) ◽  
pp. 4152-4159 ◽  
Author(s):  
G. S. Elliott ◽  
D. H. Wei ◽  
K. J. Wu ◽  
S. D. Kevan
2020 ◽  
pp. 1-1
Author(s):  
Jose Manuel Castro ◽  
Rick Pimpinella ◽  
Bulent Kose ◽  
Paul Huang ◽  
Asher Novick ◽  
...  

2017 ◽  
Vol 139 (46) ◽  
pp. 16696-16707 ◽  
Author(s):  
Andrey A. Fokin ◽  
Tatyana S. Zhuk ◽  
Sebastian Blomeyer ◽  
Cristóbal Pérez ◽  
Lesya V. Chernish ◽  
...  

2013 ◽  
Vol 31 (15) ◽  
pp. 2629-2638 ◽  
Author(s):  
Jose Castro ◽  
Rick Pimpinella ◽  
Bulent Kose ◽  
Brett Lane

2018 ◽  
Vol 177 ◽  
pp. 02001 ◽  
Author(s):  
Roman Eremin ◽  
Pavel Zolotarev ◽  
Ivan Bobrikov

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.


2011 ◽  
Author(s):  
Stephen D. R. Bennett ◽  
A. Nicole Burnett ◽  
Paul D. Siakaluk ◽  
Penny M. Pexman

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