Functionalized Boranes for Hydrogen Storage

被引:24
作者
Pathak, Biswarup [2 ]
Pradhan, Kalpataru [1 ]
Hussain, Tanveer [2 ]
Ahuja, Rajeev [2 ,3 ]
Jena, Purusottam [1 ]
机构
[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA
[2] Uppsala Univ, Dept Phys & Astron, Uppsala, Sweden
[3] Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden
基金
瑞典研究理事会;
关键词
boranes; density functional calculations; desorption energy; doping; hydrogen storage; METAL; APPROXIMATION; HYDRIDES;
D O I
10.1002/cphc.201100585
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Using density functional theory, the generalized gradient approximation for the exchange-correlation potential and MollerPlesset perturbation theory we study the hydrogen uptake of Li- and Mg-doped boranes. Specifically, we calculate the structures and binding energies of hydrogen molecules sequentially attached to LiB6H7, LiB12H13, Li2B6H6, Li2B12H12, MgB6H6, and MgB12H12. Up to three H2 molecules can be bound quasi-molecularly to each of the metal cations with binding energies per H2 molecule ranging between 0.07 eV and 0.27 eV. The corresponding gravimetric densities lie in the range of 3.49 to 12 wt %, not counting the H atoms bound chemically to the B atoms.
引用
收藏
页码:300 / 304
页数:5
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