Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery

Abstract Development of high-energy-density anode is crucial for practical application of Na-ion battery as a post Li-ion battery. Hard carbon (HC), though a promising anode candidate, still has bottlenecks of insufficient capacity and unclear microscopic picture. Usage of the micropore has been rec...

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Autores principales:	Yong Youn, Bo Gao, Azusa Kamiyama, Kei Kubota, Shinichi Komaba, Yoshitaka Tateyama
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/702e3def5019403c8a011db6ae213fec
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spelling	oai:doaj.org-article:702e3def5019403c8a011db6ae213fec2021-12-02T14:37:28ZNanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery10.1038/s41524-021-00515-72057-3960https://doaj.org/article/702e3def5019403c8a011db6ae213fec2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00515-7https://doaj.org/toc/2057-3960Abstract Development of high-energy-density anode is crucial for practical application of Na-ion battery as a post Li-ion battery. Hard carbon (HC), though a promising anode candidate, still has bottlenecks of insufficient capacity and unclear microscopic picture. Usage of the micropore has been recently discussed, however, the underlying sodiation mechanism is still controversial. Herein we examined the origin for the high-capacity sodiation of HC, based on density functional theory calculations. We demonstrated that nanometer-size Na cluster with 3–6 layers is energetically stable between two sheets of graphene, a model micropore, in addition to the adsorption and intercalation mechanisms. The finding well explains the extended capacity over typical 300 mAhg−1, up to 478 mAhg−1 recently found in the MgO-templated HC. We also clarified that the MgO-template can produce suitable nanometer-size micropores with slightly defective graphitic domains in HC. The present study considerably promotes the atomistic theory of sodiation mechanism and complicated HC science.Yong YounBo GaoAzusa KamiyamaKei KubotaShinichi KomabaYoshitaka TateyamaNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Yong Youn Bo Gao Azusa Kamiyama Kei Kubota Shinichi Komaba Yoshitaka Tateyama Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery
description	Abstract Development of high-energy-density anode is crucial for practical application of Na-ion battery as a post Li-ion battery. Hard carbon (HC), though a promising anode candidate, still has bottlenecks of insufficient capacity and unclear microscopic picture. Usage of the micropore has been recently discussed, however, the underlying sodiation mechanism is still controversial. Herein we examined the origin for the high-capacity sodiation of HC, based on density functional theory calculations. We demonstrated that nanometer-size Na cluster with 3–6 layers is energetically stable between two sheets of graphene, a model micropore, in addition to the adsorption and intercalation mechanisms. The finding well explains the extended capacity over typical 300 mAhg−1, up to 478 mAhg−1 recently found in the MgO-templated HC. We also clarified that the MgO-template can produce suitable nanometer-size micropores with slightly defective graphitic domains in HC. The present study considerably promotes the atomistic theory of sodiation mechanism and complicated HC science.
format	article
author	Yong Youn Bo Gao Azusa Kamiyama Kei Kubota Shinichi Komaba Yoshitaka Tateyama
author_facet	Yong Youn Bo Gao Azusa Kamiyama Kei Kubota Shinichi Komaba Yoshitaka Tateyama
author_sort	Yong Youn
title	Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery
title_short	Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery
title_full	Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery
title_fullStr	Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery
title_full_unstemmed	Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery
title_sort	nanometer-size na cluster formation in micropore of hard carbon as origin of higher-capacity na-ion battery
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/702e3def5019403c8a011db6ae213fec
work_keys_str_mv	AT yongyoun nanometersizenaclusterformationinmicroporeofhardcarbonasoriginofhighercapacitynaionbattery AT bogao nanometersizenaclusterformationinmicroporeofhardcarbonasoriginofhighercapacitynaionbattery AT azusakamiyama nanometersizenaclusterformationinmicroporeofhardcarbonasoriginofhighercapacitynaionbattery AT keikubota nanometersizenaclusterformationinmicroporeofhardcarbonasoriginofhighercapacitynaionbattery AT shinichikomaba nanometersizenaclusterformationinmicroporeofhardcarbonasoriginofhighercapacitynaionbattery AT yoshitakatateyama nanometersizenaclusterformationinmicroporeofhardcarbonasoriginofhighercapacitynaionbattery
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Nanometer-size Na cluster formation in micropore of hard carbon as origin of higher-capacity Na-ion battery

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