Lithium-Decorated Borospherene B_(40) as High-Capacity Hydrogen Storage Media
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- 英文论文题名：Lithium-Decorated Borospherene B_(40) as High-Capacity Hydrogen Storage Media
- 论文作者：Hui Bai ; Bing Bai ; Lin Zhang ; Wei Huang ; Hua-Jin Zhai ; Si-Dian Li
- 英文论文作者：Hui Bai ; Bing Bai ; Lin Zhang ; Wei Huang ; Hua-Jin Zhai ; Si-Dian Li ; Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province ; Taiyuan University of Technology ; Institute of Molecular Science ; Shanxi University
- 年：2016
- 作者机构：Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province,Taiyuan University of Technology;Institute of Molecular Science,Shanxi University;
- 英文论文关键词：Li-Decorated Borospherene ; Density Functional Theory ; Charge Transfer ; Hydrogen Storage
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十分会：纳米体系理论与模拟
- 语种：英文
- 分类号：O641.4;TB383.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十分会 ; 纳米体系理论与模拟
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：64k
- 原文格式：D
- 会议级别：全国
摘要
The recent discovery of borospherene B_(40)~([1]) marks the onset of a new kind of boron-based nanostructures akin to the C_(60) buckyball~([2]), offering opportunities to explore materials applications of nanoboron~([3]). Here we report on the feasibility of Li-decorated B_(40) for hydrogen storage using the DFT calculations. Our computational results show that Li atoms are strongly attached to the top of hexagonal and heptagonal holes of B_(40). The bonding features charge transfer from Li to B_(40). The Lin&B_(40) complexes bound up to three H_2 molecules per Li site with an adsorption energy(AE) of 0.11-0.25 e V/H_2, ideal for reversible hydrogen storage and release. The eight triangular B_6 corners are shown as well to be good sites for Li-decoration and H_2 adsorption. In a desirable case of Li14&B_(40)-42H_2, a total of 42 H_2 molecules are adsorbed with an average AE of 0.12-0.32 e V/H_2 and a maximum gravimetric density of 13.8 wt% is achieved.
The recent discovery of borospherene B_(40)~([1]) marks the onset of a new kind of boron-based nanostructures akin to the C_(60) buckyball~([2]), offering opportunities to explore materials applications of nanoboron~([3]). Here we report on the feasibility of Li-decorated B_(40) for hydrogen storage using the DFT calculations. Our computational results show that Li atoms are strongly attached to the top of hexagonal and heptagonal holes of B_(40). The bonding features charge transfer from Li to B_(40). The Lin&B_(40) complexes bound up to three H_2 molecules per Li site with an adsorption energy(AE) of 0.11-0.25 e V/H_2, ideal for reversible hydrogen storage and release. The eight triangular B_6 corners are shown as well to be good sites for Li-decoration and H_2 adsorption. In a desirable case of Li14&B_(40)-42H_2, a total of 42 H_2 molecules are adsorbed with an average AE of 0.12-0.32 e V/H_2 and a maximum gravimetric density of 13.8 wt% is achieved.
The recent discovery of borospherene B_(40)~([1]) marks the onset of a new kind of boron-based nanostructures akin to the C_(60) buckyball~([2]), offering opportunities to explore materials applications of nanoboron~([3]). Here we report on the feasibility of Li-decorated B_(40) for hydrogen storage using the DFT calculations. Our computational results show that Li atoms are strongly attached to the top of hexagonal and heptagonal holes of B_(40). The bonding features charge transfer from Li to B_(40). The Lin&B_(40) complexes bound up to three H_2 molecules per Li site with an adsorption energy(AE) of 0.11-0.25 e V/H_2, ideal for reversible hydrogen storage and release. The eight triangular B_6 corners are shown as well to be good sites for Li-decoration and H_2 adsorption. In a desirable case of Li14&B_(40)-42H_2, a total of 42 H_2 molecules are adsorbed with an average AE of 0.12-0.32 e V/H_2 and a maximum gravimetric density of 13.8 wt% is achieved.
引文
[1]Zhai,H.J.;Zhao,Y.F.;Li,W.L.;Chen,Q.;Bai,H.;Hu,H.S.;Piazza,Z.A.;Tian,W.J.;Lu,H.G.;Wu,Y.B.;Mu,Y.W.;Wei,G.F.;Liu,Z.P.;Li,J.;Li,S.D.;Wang,L.S.Nature Chem.2014,6,727.
[2]Kroto,H.W.;Allaf,A.W.;Balm,S.P.Nature 1985,318,162.
[3]Dong,H.L.;Hou,T.J.;Lee,S.T.;Li,Y.Y.Sci.Rep.2015,5,09952.
[2]Kroto,H.W.;Allaf,A.W.;Balm,S.P.Nature 1985,318,162.
[3]Dong,H.L.;Hou,T.J.;Lee,S.T.;Li,Y.Y.Sci.Rep.2015,5,09952.