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
相关论文
共 50 条
  • [1] Study on the Dehydrogenation of Doped NaAlH4
    Zheng Xueping
    Liu Zhuangzhuang
    Ma Qiuhua
    Liu Ze'en
    Liu Shenglin
    RARE METAL MATERIALS AND ENGINEERING, 2012, 41 (04) : 627 - 630
  • [2] How carbon affects hydrogen desorption in NaAlH4 and Ti-doped NaAlH4
    Cento, C.
    Gislon, P.
    Bilgili, M.
    Masci, A.
    Zheng, Q.
    Prosini, P.P.
    Journal of Alloys and Compounds, 2007, 437 (1-2): : 360 - 366
  • [3] How carbon affects hydrogen desorption in NaAlH4 and Ti-doped NaAlH4
    Cento, C.
    Gislon, P.
    Bilgili, M.
    Masci, A.
    Zheng, Q.
    Prosini, P. P.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 437 (1-2) : 360 - 366
  • [4] Kinetic studies of the decomposition of NaAlH4 doped with a Ti-based catalyst
    Kircher, O
    Fichtner, A
    JOURNAL OF ALLOYS AND COMPOUNDS, 2005, 404 : 339 - 342
  • [5] Study of boron subphthalocyanine adducts with fullerene C60
    Rhoda, Hannah M.
    Kiprof, Paul
    Nemykin, Victor N.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
  • [6] CoSALEN as a new catalyst for oxidation of fullerene C60
    Ghanbari, Bahram
    Tangeysh, Behzad
    JOURNAL OF COORDINATION CHEMISTRY, 2009, 62 (20) : 3384 - 3390
  • [7] Novel Nanocomposites of Polypyrrole Doped with Fullerene C60
    Ozkazanc, Hatice
    Ozkazanc, Ersel
    JOURNAL OF MACROMOLECULAR SCIENCE PART B-PHYSICS, 2017, 56 (02): : 83 - 96
  • [8] [60]Fullerene (C60)
    Nagata, Koichi
    Dejima, Eiji
    JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN, 2006, 64 (08) : 871 - 873
  • [9] Preparation of a new Ti catalyst for improved performance of NaAlH4
    Wang, Jun
    Ebner, Armin D.
    Ritter, James A.
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2012, 37 (16) : 11650 - 11655
  • [10] Defective Fullerenes as Catalyst for Dehydrogenation from NaAlH4 clusters
    Agnihotri, Deepak
    Meenakshi
    Sharma, Hitesh
    PROCEEDINGS OF THE 59TH DAE SOLID STATE PHYSICS SYMPOSIUM 2014 (SOLID STATE PHYSICS), 2015, 1665
12345