First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti

First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti

The dehydrogenation characteristics of LiBH4 modified by Ti are investigated by first-principles calculations. Ti doping is shown to kinetically favor H-desorption, by reducing the energy cost that H atom needs to release from the bulk. This improvement in H-desorption may be ascribed to the weaker...

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Main Authors: Xiaohua Mo, Weiqing Jiang, Shilong Cao
Format: Article
Language:English
Published: Elsevier 2017-01-01
Series:Results in Physics
Online Access:http://www.sciencedirect.com/science/article/pii/S2211379717304874
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spelling doaj-a914903d3fbf41bda4014c48e8942d1c2020-11-25T02:11:48ZengElsevierResults in Physics2211-37972017-01-01732363242First-principles study on the dehydrogenation characteristics of LiBH4 modified by TiXiaohua Mo0Weiqing Jiang1Shilong Cao2College of Science, Key Lab of Quantum Information and Quantum Optics, Guangxi University for Nationalities, Nanning 530006, ChinaGuangxi Key Laboratory for Relativistic Astrophysics, School of Physical Science & Technology, Guangxi University, Nanning 530004, China; Corresponding author.Guangxi Key Laboratory for Relativistic Astrophysics, School of Physical Science & Technology, Guangxi University, Nanning 530004, ChinaThe dehydrogenation characteristics of LiBH4 modified by Ti are investigated by first-principles calculations. Ti doping is shown to kinetically favor H-desorption, by reducing the energy cost that H atom needs to release from the bulk. This improvement in H-desorption may be ascribed to the weaker bonding interaction among Li, B and H atoms, the formation of Ti–H bond as well as the metal-like/metallic character of LiBH4-Ti systems. Ti is considered to be a good candidate to improve the dehydrogenation properties of LiBH4 in the case of energy cost for H-desorption, but the occupation energy for Ti dopant should be reduced for practical application. Keywords: LiBH4, Ti doping, First-principles calculations, Dehydrogenationhttp://www.sciencedirect.com/science/article/pii/S2211379717304874
collection DOAJ
language English
format Article
sources DOAJ
author Xiaohua Mo
Weiqing Jiang
Shilong Cao
spellingShingle Xiaohua Mo
Weiqing Jiang
Shilong Cao
First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti
Results in Physics
author_facet Xiaohua Mo
Weiqing Jiang
Shilong Cao
author_sort Xiaohua Mo
title First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti
title_short First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti
title_full First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti
title_fullStr First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti
title_full_unstemmed First-principles study on the dehydrogenation characteristics of LiBH4 modified by Ti
title_sort first-principles study on the dehydrogenation characteristics of libh4 modified by ti
publisher Elsevier
series Results in Physics
issn 2211-3797
publishDate 2017-01-01
description The dehydrogenation characteristics of LiBH4 modified by Ti are investigated by first-principles calculations. Ti doping is shown to kinetically favor H-desorption, by reducing the energy cost that H atom needs to release from the bulk. This improvement in H-desorption may be ascribed to the weaker bonding interaction among Li, B and H atoms, the formation of Ti–H bond as well as the metal-like/metallic character of LiBH4-Ti systems. Ti is considered to be a good candidate to improve the dehydrogenation properties of LiBH4 in the case of energy cost for H-desorption, but the occupation energy for Ti dopant should be reduced for practical application. Keywords: LiBH4, Ti doping, First-principles calculations, Dehydrogenation
url http://www.sciencedirect.com/science/article/pii/S2211379717304874
work_keys_str_mv AT xiaohuamo firstprinciplesstudyonthedehydrogenationcharacteristicsoflibh4modifiedbyti
AT weiqingjiang firstprinciplesstudyonthedehydrogenationcharacteristicsoflibh4modifiedbyti
AT shilongcao firstprinciplesstudyonthedehydrogenationcharacteristicsoflibh4modifiedbyti
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