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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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) |
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Medicine R Science Q Sonai Seenithurai Jeng-Da Chai Electronic and Hydrogen Storage Properties of Li-Terminated Linear Boron Chains Studied by TAO-DFT |
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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 |