Hydrogen storage capacity of Ti-doped boron-nitride and B Be-substituted carbon nanotubes
Hydrogen storage capacity of Ti-doped boron-nitride and B Be-substituted carbon nanotubes
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DOI：
10.1103/physrevb.76.073413
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发表时间：
2007-08
影响因子：
3.7
通讯作者：
E. Durgun;Y. Jang;S. Ciraci
中科院分区：
文献类型：
--
作者：
E. Durgun;Y. Jang;S. Ciraci
采用第一性原理平面波法研究了B/ be取代单壁碳纳米管SWNT和Ti覆盖单壁氮化硼纳米管SWNT的吸氢性能。H2分子与裸SWBNT外表面的相互作用通常很弱，但在Ti原子的功能化作用下，H2分子与裸SWBNT外表面的相互作用显著增强。每个Ti原子可以结合多达4个H2分子，其平均结合能适合室温储存。而Be原子在SWNT上的取代过程是吸热的，被取代的Be加强了管表面与H2的相互作用，从而保持了一个H2分子。
We investigate the hydrogen absorption capacity of two tubular structures, namely, B/Be-substituted singlewall carbon nanotube SWNT and Ti covered single-wall boron nitride nanotube SWBNT using firstprinciples plane wave method. The interaction of H2 molecules with the outer surface of bare SWBNT, which is normally very weak, can be significantly enhanced upon functionalization by Ti atoms. Each Ti atom adsorbed on SWBNT can bind up to four H2 molecules with an average binding energy suitable for room temperature storage. While the substitution process of Be atom on SWNT is endothermic, the substituted Be strengthens the interaction between tube surface and H2 to hold one H2 molecule.