Boron Doped Fullerene C60 as Catalyst for NaAlH4

被引：4
|
作者：
Agnihotri, Deepak [1 ]
Sharma, Hitesh [1 ]
机构：
[1] RBIEBT, Dept Appl Sci, Mohali 140104, Punjab, India
来源：
ADVANCED NANOMATERIALS AND NANOTECHNOLOGY | 2013年 / 143卷
关键词：
Ab initio; Catalytic properties; Hydrogen storage; Metal hydrides; DFT; SYSTEMS; MODEL; C-70;
D O I：
10.1007/978-3-642-34216-5_49
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
We report results of our first principles calculation using density functional theory to investigate the effect of boron doping in complexes C60-nBnNaAlH4; n = 1-4. NaAlH4 molecule interacts weakly with pure C-60 and the interactions are enhanced for C60-nBn. The hydrogen release energy for NaAlH4 decreases with boron doping in C-60 cage and is minimum for n = 1. The H release energy is found to decrease significantly from 3.82 eV in NaAlH4 molecule to 3.20, 2.05, 2.23, 2.09 and 2.35 eV in C60NaAlH4, C(59)BNaAlH4, C58B2NaAlH4, C57B3NaAlH4 and C56B4NaAlH4 respectively.
引用
收藏
页码：499 / 502
页数：4
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