Functionalized NbS2 as cathode for Li- and Na-ion batteries

Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-prin...
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Autor*in:	Zhu, Jiajie [verfasserIn] Alshareef, Husam N Schwingenschlögl, Udo

Format:	Artikel
Sprache:	Englisch

Erschienen:	2017

Rechteinformationen:	Nutzungsrecht: © Author(s)

Übergeordnetes Werk:	Enthalten in: Applied physics letters - Melville, NY : AIP, 1962, 111(2017), 4
Übergeordnetes Werk:	volume:111 ; year:2017 ; number:4

Links:	Volltext Link aufrufen

DOI / URN:	10.1063/1.4985694

Katalog-ID:	OLC1995777595

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520			\|a Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials ( ∼ 600 mW h/g). In addition, low diffusion barriers enable high cycling rates.
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allfields	10.1063/1.4985694 doi PQ20170901 (DE-627)OLC1995777595 (DE-599)GBVOLC1995777595 (PRQ)scitation_primary_10_1063_1_49856940 (KEY)0013165220170000111000400000functionalizednbs2ascathodeforliandnaionbatteries DE-627 ger DE-627 rakwb eng 530 DNB Zhu, Jiajie verfasserin aut Functionalized NbS2 as cathode for Li- and Na-ion batteries 2017 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials ( ∼ 600 mW h/g). In addition, low diffusion barriers enable high cycling rates. Nutzungsrecht: © Author(s) Alshareef, Husam N oth Schwingenschlögl, Udo oth Enthalten in Applied physics letters Melville, NY : AIP, 1962 111(2017), 4 (DE-627)12951568X (DE-600)211245-0 (DE-576)014926210 0003-6951 nnns volume:111 year:2017 number:4 http://dx.doi.org/10.1063/1.4985694 Volltext http://dx.doi.org/10.1063/1.4985694 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_32 GBV_ILN_55 GBV_ILN_70 GBV_ILN_2004 GBV_ILN_2192 GBV_ILN_2279 GBV_ILN_4319 AR 111 2017 4
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allfieldsSound	10.1063/1.4985694 doi PQ20170901 (DE-627)OLC1995777595 (DE-599)GBVOLC1995777595 (PRQ)scitation_primary_10_1063_1_49856940 (KEY)0013165220170000111000400000functionalizednbs2ascathodeforliandnaionbatteries DE-627 ger DE-627 rakwb eng 530 DNB Zhu, Jiajie verfasserin aut Functionalized NbS2 as cathode for Li- and Na-ion batteries 2017 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials ( ∼ 600 mW h/g). In addition, low diffusion barriers enable high cycling rates. Nutzungsrecht: © Author(s) Alshareef, Husam N oth Schwingenschlögl, Udo oth Enthalten in Applied physics letters Melville, NY : AIP, 1962 111(2017), 4 (DE-627)12951568X (DE-600)211245-0 (DE-576)014926210 0003-6951 nnns volume:111 year:2017 number:4 http://dx.doi.org/10.1063/1.4985694 Volltext http://dx.doi.org/10.1063/1.4985694 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_21 GBV_ILN_32 GBV_ILN_55 GBV_ILN_70 GBV_ILN_2004 GBV_ILN_2192 GBV_ILN_2279 GBV_ILN_4319 AR 111 2017 4
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title_auth	Functionalized NbS2 as cathode for Li- and Na-ion batteries
abstract	Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials ( ∼ 600 mW h/g). In addition, low diffusion barriers enable high cycling rates.
abstractGer	Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials ( ∼ 600 mW h/g). In addition, low diffusion barriers enable high cycling rates.
abstract_unstemmed	Cathodes of Li- and Na-ion batteries usually have capacities <200 mAh/g, significantly less than the anodes. Two-dimensional materials can overcome this limitation but suffer from low voltages. In this context, we investigate NbS2 functionalized by O, F, and Cl as a cathode material by first-principles calculations, considering both the conversion and intercalation mechanisms. NbS2O2 shows a higher voltage than NbS2 for both Li and Na, but the voltage decreases drastically for increasing ion coverage. Even higher voltages and favorable dependences on the ion coverage are achieved by F and Cl functionalization. We obtain NbS2F2 and NbS2Cl2 energy densities of 1223 mW h/g and 823 mW h/g for lithiation and 1086 mW h/g and 835 mW h/g for sodiation, respectively. These values are higher than those for most state-of-the-art cathode materials ( ∼ 600 mW h/g). In addition, low diffusion barriers enable high cycling rates.
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container_issue	4
title_short	Functionalized NbS2 as cathode for Li- and Na-ion batteries
url	http://dx.doi.org/10.1063/1.4985694
remote_bool	false
author2	Alshareef, Husam N Schwingenschlögl, Udo
author2Str	Alshareef, Husam N Schwingenschlögl, Udo
ppnlink	12951568X
mediatype_str_mv	n
isOA_txt	false
hochschulschrift_bool	false
author2_role	oth oth
doi_str	10.1063/1.4985694
up_date	2024-07-03T22:43:20.301Z
_version_	1803599583961415680
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