Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT

Abstract It has been extremely difficult for conventional computational approaches to reliably predict the properties of multi-reference systems (i.e., systems possessing radical character) at the nanoscale. To resolve this, we employ thermally-assisted-occupation density functional theory (TAO-DFT)...

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Autores principales:	Sonai Seenithurai, Jeng-Da Chai
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/819a8b12bbfd489a89498d42a0086983
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id	oai:doaj.org-article:819a8b12bbfd489a89498d42a0086983
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spelling	oai:doaj.org-article:819a8b12bbfd489a89498d42a00869832021-12-02T15:08:54ZElectronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT10.1038/s41598-018-31947-92045-2322https://doaj.org/article/819a8b12bbfd489a89498d42a00869832018-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-31947-9https://doaj.org/toc/2045-2322Abstract It has been extremely difficult for conventional computational approaches to reliably predict the properties of multi-reference systems (i.e., systems possessing radical character) at the nanoscale. To resolve this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to predict the electronic and hydrogen storage properties of Li-terminated linear boron chains (Li2B n ), with n boron atoms (n = 6, 8, …, and 16). From our TAO-DFT results, Li2B n , which possess radical character, can bind up to 4 H2 molecules per Li, with the binding energies in the desirable regime (between 20 and 40 kJ/mol per H2). The hydrogen gravimetric storage capacities of Li2B n range from 7.9 to 17.0 wt%, achieving the ultimate goal of the United States Department of Energy. Accordingly, Li2B n could be promising media for storing and releasing H2 at temperatures much higher than the boiling point of liquid nitrogen.Sonai SeenithuraiJeng-Da ChaiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-11 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Sonai Seenithurai Jeng-Da Chai Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
description	Abstract It has been extremely difficult for conventional computational approaches to reliably predict the properties of multi-reference systems (i.e., systems possessing radical character) at the nanoscale. To resolve this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to predict the electronic and hydrogen storage properties of Li-terminated linear boron chains (Li2B n ), with n boron atoms (n = 6, 8, …, and 16). From our TAO-DFT results, Li2B n , which possess radical character, can bind up to 4 H2 molecules per Li, with the binding energies in the desirable regime (between 20 and 40 kJ/mol per H2). The hydrogen gravimetric storage capacities of Li2B n range from 7.9 to 17.0 wt%, achieving the ultimate goal of the United States Department of Energy. Accordingly, Li2B n could be promising media for storing and releasing H2 at temperatures much higher than the boiling point of liquid nitrogen.
format	article
author	Sonai Seenithurai Jeng-Da Chai
author_facet	Sonai Seenithurai Jeng-Da Chai
author_sort	Sonai Seenithurai
title	Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
title_short	Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
title_full	Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
title_fullStr	Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
title_full_unstemmed	Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT
title_sort	electronic and hydrogen storage properties of li-terminated linear boron chains studied by tao-dft
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/819a8b12bbfd489a89498d42a0086983
work_keys_str_mv	AT sonaiseenithurai electronicandhydrogenstoragepropertiesofliterminatedlinearboronchainsstudiedbytaodft AT jengdachai electronicandhydrogenstoragepropertiesofliterminatedlinearboronchainsstudiedbytaodft
_version_	1718388009058959360

Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT

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