Solid State Ionics, volume 374, pages 115810
NH+-based frameworks as a platform for designing electrodes and solid electrolytes for Na-ion batteries: A screening approach
Publication type: Journal Article
Publication date: 2022-01-01
General Chemistry
Condensed Matter Physics
General Materials Science
Abstract
The development of new high-performance materials can boost the implementation of sodium-ion batteries. In this work, we report on a data-driven two-step algorithm for searching novel electrodes and solid electrolytes with superior estimated Na + transport properties based on the crystal chemistry concept of flexibility and adaptability of polyhedral host structures to different mobile ions during the ion exchange reaction at low temperatures. At the first stage, polyanion frameworks derived from compositionally suitable NH 4 + -containing inorganic compounds are screened to study the dimensionality of Na + diffusion pathways and migration barriers via the Bond Valence Energy Landscapes (BVEL) method. At the second stage, the downselected frameworks are optimized and examined using Density Functional Theory (DFT), which was adapted for the first time for the isomorphous ion exchange to model and validate the expected fast Na + ionic diffusion. Such a screening of Inorganic Crystal Structure Database (2020) yields almost 70 compounds with anticipated high Na + ionic conductivity to serve as potential electrodes or solid electrolytes. As a result, new promising KTiOPO 4 -type NaFeSO 4 F electrode material and langbeinite-type NaZr 2 (PO 4 ) 3 electrolyte that can be obtained from the corresponding NH 4 FeSO 4 F and NH 4 Zr 2 (PO 4 ) 3 parental frameworks, respectively, reveal low migration barriers in three crystallographic directions as per Nudged Elastic Band calculations. • A new approach based on ion exchange reaction for designing Na + ion conductors. • The approach benchmarked on ~1000 polyanionic compounds led to 70 novel conductors. • Predicted KTiOPO 4 -type electrode, NaFeSO 4 F with Na + migration barriers <0.35 eV. • Discovered novel NaZr 2 (PO 4 ) 3 polymorph with fast isotropic 3D ionic conductivity. • The approach can be further adapted for screening other Me-ion battery materials.
Citations by journals
|
1
|
|
|
RSC Advances
|
RSC Advances
1 publication, 14.29%
|
|
Ceramics International
|
Ceramics International
1 publication, 14.29%
|
|
Solid State Ionics
|
Solid State Ionics
1 publication, 14.29%
|
|
Clean Technologies
|
Clean Technologies
1 publication, 14.29%
|
|
Materials Today
|
Materials Today
1 publication, 14.29%
|
|
Dalton Transactions
|
Dalton Transactions
1 publication, 14.29%
|
|
Physical Review B
|
Physical Review B
1 publication, 14.29%
|
|
1
|
Citations by publishers
|
1
2
3
|
|
|
Elsevier
|
Elsevier
3 publications, 42.86%
|
|
Royal Society of Chemistry (RSC)
|
Royal Society of Chemistry (RSC)
2 publications, 28.57%
|
|
Multidisciplinary Digital Publishing Institute (MDPI)
|
Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 14.29%
|
|
American Physical Society (APS)
|
American Physical Society (APS)
1 publication, 14.29%
|
|
1
2
3
|
- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
{"yearsCitations":{"type":"bar","data":{"show":true,"labels":[2022,2023,2024],"ids":[0,0,0],"codes":[0,0,0],"imageUrls":["","",""],"datasets":[{"label":"Citations number","data":[1,5,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6"],"percentage":["14.29","71.43","14.29"],"barThickness":null}]},"options":{"indexAxis":"x","maintainAspectRatio":true,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":1,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Citations per year","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"journals":{"type":"bar","data":{"show":true,"labels":["RSC Advances","Ceramics International","Solid State Ionics","Clean Technologies","Materials Today","Dalton Transactions","Physical Review B"],"ids":[3100,15103,12542,27515,5179,8473,25280],"codes":[0,0,0,0,0,0,0],"imageUrls":["\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/nrK64iXHTzj43wMrfN1ZoUQ0vanswGzWPN45K3jA_medium.webp"],"datasets":[{"label":"","data":[1,1,1,1,1,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[14.29,14.29,14.29,14.29,14.29,14.29,14.29],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Journals","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}},"publishers":{"type":"bar","data":{"show":true,"labels":["Elsevier","Royal Society of Chemistry (RSC)","Multidisciplinary Digital Publishing Institute (MDPI)","American Physical Society (APS)"],"ids":[17,123,202,1539],"codes":[0,0,0,0],"imageUrls":["\/storage\/images\/resized\/GDnYOu1UpMMfMMRV6Aqle4H0YLLsraeD9IP9qScG_medium.webp","\/storage\/images\/resized\/leiAYcRDGTSl5B1eCnwpSGqmDEUEfDPPoYisFGhT_medium.webp","\/storage\/images\/resized\/MjH1ITP7lMYGxeqUZfkt2BnVLgjkk413jwBV97XX_medium.webp","\/storage\/images\/resized\/nrK64iXHTzj43wMrfN1ZoUQ0vanswGzWPN45K3jA_medium.webp"],"datasets":[{"label":"","data":[3,2,1,1],"backgroundColor":["#3B82F6","#3B82F6","#3B82F6","#3B82F6"],"percentage":[42.86,28.57,14.29,14.29],"barThickness":13}]},"options":{"indexAxis":"y","maintainAspectRatio":false,"scales":{"y":{"ticks":{"precision":0,"autoSkip":false,"font":{"family":"Montserrat"},"color":"#000000"}},"x":{"ticks":{"stepSize":null,"precision":0,"font":{"family":"Montserrat"},"color":"#000000"}}},"plugins":{"legend":{"position":"top","labels":{"font":{"family":"Montserrat"},"color":"#000000"}},"title":{"display":true,"text":"Publishers","font":{"size":24,"family":"Montserrat","weight":600},"color":"#000000"}}}}}
Metrics
Cite this
GOST |
RIS |
BibTex
Cite this
GOST
Copy
Dembitskiy A. D. et al. NH+-based frameworks as a platform for designing electrodes and solid electrolytes for Na-ion batteries: A screening approach // Solid State Ionics. 2022. Vol. 374. p. 115810.
GOST all authors (up to 50)
Copy
Dembitskiy A. D., Aksyonov D. A., Aksyonov D. A., Abakumov A. M., Fedotov S. S. NH+-based frameworks as a platform for designing electrodes and solid electrolytes for Na-ion batteries: A screening approach // Solid State Ionics. 2022. Vol. 374. p. 115810.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1016/j.ssi.2021.115810
UR - https://doi.org/10.1016%2Fj.ssi.2021.115810
TI - NH+-based frameworks as a platform for designing electrodes and solid electrolytes for Na-ion batteries: A screening approach
T2 - Solid State Ionics
AU - Dembitskiy, Artem D
AU - Aksyonov, Dmitry A
AU - Aksyonov, D A
AU - Abakumov, Artem M.
AU - Fedotov, Stanislav S.
PY - 2022
DA - 2022/01/01 00:00:00
PB - Elsevier
SP - 115810
VL - 374
SN - 0167-2738
ER -
Cite this
BibTex
Copy
@article{2022_Dembitskiy,
author = {Artem D Dembitskiy and Dmitry A Aksyonov and D A Aksyonov and Artem M. Abakumov and Stanislav S. Fedotov},
title = {NH+-based frameworks as a platform for designing electrodes and solid electrolytes for Na-ion batteries: A screening approach},
journal = {Solid State Ionics},
year = {2022},
volume = {374},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016%2Fj.ssi.2021.115810},
pages = {115810},
doi = {10.1016/j.ssi.2021.115810}
}
Labs
Profiles