Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study

Abstract Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (C n ) and Li-terminated linear carbon chains (Li2C n ), with n carbon atoms (n = 5–10), has been very challenging for traditional electronic structure methods, due to the presence of strong static...

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Autores principales:	Sonai Seenithurai, Jeng-Da Chai
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/bb79a58836aa4206935a8a8cc9c8d4a0
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spelling	oai:doaj.org-article:bb79a58836aa4206935a8a8cc9c8d4a02021-12-02T15:06:12ZEffect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study10.1038/s41598-017-05202-62045-2322https://doaj.org/article/bb79a58836aa4206935a8a8cc9c8d4a02017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05202-6https://doaj.org/toc/2045-2322Abstract Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (C n ) and Li-terminated linear carbon chains (Li2C n ), with n carbon atoms (n = 5–10), has been very challenging for traditional electronic structure methods, due to the presence of strong static correlation effects. To meet the challenge, we study these properties using our newly developed thermally-assisted-occupation density functional theory (TAO-DFT), a very efficient electronic structure method for the study of large systems with strong static correlation effects. Owing to the alteration of the reactivity of C n and Li2C n with n, odd-even oscillations in their electronic properties are found. In contrast to C n , the binding energies of H2 molecules on Li2C n are in (or close to) the ideal binding energy range (about 20 to 40 kJ/mol per H2). In addition, the H2 gravimetric storage capacities of Li2C n are in the range of 10.7 to 17.9 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li2C n can be high-capacity hydrogen storage materials that can uptake and release hydrogen at temperatures well above the easily achieved temperature of liquid nitrogen.Sonai SeenithuraiJeng-Da ChaiNature 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 Sonai Seenithurai Jeng-Da Chai Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
description	Abstract Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (C n ) and Li-terminated linear carbon chains (Li2C n ), with n carbon atoms (n = 5–10), has been very challenging for traditional electronic structure methods, due to the presence of strong static correlation effects. To meet the challenge, we study these properties using our newly developed thermally-assisted-occupation density functional theory (TAO-DFT), a very efficient electronic structure method for the study of large systems with strong static correlation effects. Owing to the alteration of the reactivity of C n and Li2C n with n, odd-even oscillations in their electronic properties are found. In contrast to C n , the binding energies of H2 molecules on Li2C n are in (or close to) the ideal binding energy range (about 20 to 40 kJ/mol per H2). In addition, the H2 gravimetric storage capacities of Li2C n are in the range of 10.7 to 17.9 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li2C n can be high-capacity hydrogen storage materials that can uptake and release hydrogen at temperatures well above the easily achieved temperature of liquid nitrogen.
format	article
author	Sonai Seenithurai Jeng-Da Chai
author_facet	Sonai Seenithurai Jeng-Da Chai
author_sort	Sonai Seenithurai
title	Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
title_short	Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
title_full	Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
title_fullStr	Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
title_full_unstemmed	Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study
title_sort	effect of li termination on the electronic and hydrogen storage properties of linear carbon chains: a tao-dft study
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/bb79a58836aa4206935a8a8cc9c8d4a0
work_keys_str_mv	AT sonaiseenithurai effectofliterminationontheelectronicandhydrogenstoragepropertiesoflinearcarbonchainsataodftstudy AT jengdachai effectofliterminationontheelectronicandhydrogenstoragepropertiesoflinearcarbonchainsataodftstudy
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Effect of Li Termination on the Electronic and Hydrogen Storage Properties of Linear Carbon Chains: A TAO-DFT Study

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