Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates

Abstract Ni-rich layered oxides are promising cathode materials due to their high capacities. However, their synthesis process retains a large amount of Li residue on the surface, which is a main source of gas generation during operation of the battery. In this study, combined with simulation and ex...

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Autores principales:	Kyoungmin Min, Kwangjin Park, Seong Yong Park, Seung-Woo Seo, Byungjin Choi, Eunseog Cho
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/7889e080b7b24648954f6e748519282a
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spelling	oai:doaj.org-article:7889e080b7b24648954f6e748519282a2021-12-02T16:06:32ZImproved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates10.1038/s41598-017-07375-62045-2322https://doaj.org/article/7889e080b7b24648954f6e748519282a2017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-07375-6https://doaj.org/toc/2045-2322Abstract Ni-rich layered oxides are promising cathode materials due to their high capacities. However, their synthesis process retains a large amount of Li residue on the surface, which is a main source of gas generation during operation of the battery. In this study, combined with simulation and experiment, we propose the optimal metal phosphate coating materials for removing residual Li from the surface of the Ni-rich layered oxide cathode material LiNi0.91Co0.06Mn0.03O2. First-principles-based screening process for 16 metal phosphates is performed to identify an ideal coating material that is highly reactive to Li2O. By constructing the phase diagram, we obtain the equilibrium phases from the reaction of coating materials and Li2O, based on a database using a DFT hybrid functional. Experimental verification for this approach is accomplished with Mn3(PO4)2, Co3(PO4)2, Fe3(PO4)2, and TiPO4. The Li-removing capabilities of these materials are comparable to the calculated results. In addition, electrochemical performances up to 50 charge/discharge cycles show that Mn-, Co-, Fe-phosphate materials are superior to an uncoated sample in terms of preventing capacity fading behavior, while TiPO4 shows poor initial capacity and rapid reduction of capacity during cycling. Finally, Li-containing equilibrium phases examined from XRD analysis are in agreement with the simulation results.Kyoungmin MinKwangjin ParkSeong Yong ParkSeung-Woo SeoByungjin ChoiEunseog ChoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Kyoungmin Min Kwangjin Park Seong Yong Park Seung-Woo Seo Byungjin Choi Eunseog Cho Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates
description	Abstract Ni-rich layered oxides are promising cathode materials due to their high capacities. However, their synthesis process retains a large amount of Li residue on the surface, which is a main source of gas generation during operation of the battery. In this study, combined with simulation and experiment, we propose the optimal metal phosphate coating materials for removing residual Li from the surface of the Ni-rich layered oxide cathode material LiNi0.91Co0.06Mn0.03O2. First-principles-based screening process for 16 metal phosphates is performed to identify an ideal coating material that is highly reactive to Li2O. By constructing the phase diagram, we obtain the equilibrium phases from the reaction of coating materials and Li2O, based on a database using a DFT hybrid functional. Experimental verification for this approach is accomplished with Mn3(PO4)2, Co3(PO4)2, Fe3(PO4)2, and TiPO4. The Li-removing capabilities of these materials are comparable to the calculated results. In addition, electrochemical performances up to 50 charge/discharge cycles show that Mn-, Co-, Fe-phosphate materials are superior to an uncoated sample in terms of preventing capacity fading behavior, while TiPO4 shows poor initial capacity and rapid reduction of capacity during cycling. Finally, Li-containing equilibrium phases examined from XRD analysis are in agreement with the simulation results.
format	article
author	Kyoungmin Min Kwangjin Park Seong Yong Park Seung-Woo Seo Byungjin Choi Eunseog Cho
author_facet	Kyoungmin Min Kwangjin Park Seong Yong Park Seung-Woo Seo Byungjin Choi Eunseog Cho
author_sort	Kyoungmin Min
title	Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates
title_short	Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates
title_full	Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates
title_fullStr	Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates
title_full_unstemmed	Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates
title_sort	improved electrochemical properties of lini0.91co0.06mn0.03o2 cathode material via li-reactive coating with metal phosphates
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/7889e080b7b24648954f6e748519282a
work_keys_str_mv	AT kyoungminmin improvedelectrochemicalpropertiesoflini091co006mn003o2cathodematerialvialireactivecoatingwithmetalphosphates AT kwangjinpark improvedelectrochemicalpropertiesoflini091co006mn003o2cathodematerialvialireactivecoatingwithmetalphosphates AT seongyongpark improvedelectrochemicalpropertiesoflini091co006mn003o2cathodematerialvialireactivecoatingwithmetalphosphates AT seungwooseo improvedelectrochemicalpropertiesoflini091co006mn003o2cathodematerialvialireactivecoatingwithmetalphosphates AT byungjinchoi improvedelectrochemicalpropertiesoflini091co006mn003o2cathodematerialvialireactivecoatingwithmetalphosphates AT eunseogcho improvedelectrochemicalpropertiesoflini091co006mn003o2cathodematerialvialireactivecoatingwithmetalphosphates
_version_	1718384969739403264

Improved electrochemical properties of LiNi0.91Co0.06Mn0.03O2 cathode material via Li-reactive coating with metal phosphates

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