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)...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Sonai Seenithurai, Jeng-Da Chai
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2018
Materias:
R
Q
Acceso en línea:https://doaj.org/article/819a8b12bbfd489a89498d42a0086983
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
id oai:doaj.org-article:819a8b12bbfd489a89498d42a0086983
record_format dspace
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