Catalyst Effect of Fullerene Curvature on Metal Hydrides

被引：3
|
作者：
Agnihotri, Deepak [1 ]
Sharma, Hitesh [2 ]
机构：
[1] Rayat & Bahra Inst Engg & Biotechnol, Dept Appl Sci, Mohali 144601, Punjab, India
[2] Punjab Tech Univ, DEP, Jalandhar, Punjab 144601, India
来源：
SOLID STATE PHYSICS: PROCEEDINGS OF THE 55TH DAE SOLID STATE PHYSICS SYMPOSIUM 2010, PTS A AND B | 2011年 / 1349卷
关键词：
Catalytic properties; hydrogen storage; metal hydrides; DFT; HYDROGEN STORAGE; SYSTEMS; MODEL;
D O I：
10.1063/1.3606323
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We report the results of our first principle calculation based on density functional theory on CnNaAlH4 complexes for n = 28, 32, 36, 40, 44, 50 and 60 to investigate the effect of curvature of small carbon fullerenes on hydrogen release from metal hydrides. The NaAlH4 molecule is found to interact weakly with all fullerenes considered. The hydrogen release energy is found to decrease significantly from 3.82 eV in NaAlH4 molecule to 2.46 eV, 2.82 eV, 2.53 eV, 2.14 eV, 2.89 eV, 2.21 eV, 3.20 eV in C28NaAlH4, C32NaAlH4, C36NaAlH4, C40NaAlH4, C44NaAlH4, C50NaAlH4 and C60NaAlH4 respectively.
引用
收藏
页码：1257 / +
页数：2
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