期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 901, 期 1-3, 页码 103-109出版社
ELSEVIER
DOI: 10.1016/j.theochem.2009.01.019
关键词
Pt-doped BN nanotube; Density functional theory; Hydrogen storage; Binding energy; Conductivity
资金
- Ministry of Science and Technology of China for International Collaboration in Chemistry between China and US [2007DFA40830]
- National Nature Science Foundation of China [20773408, 20643004]
Novel Pt-doped armchair (5,5) single-walled BN nanotubes (BNNTs) have been studied within density functional theory (DFT). The Pt atom protrudes to the exterior of the sidewall and favors attack from an approaching molecule. The smaller energy gap for the Pt-doped BNNTs implies that their conductivity is higher than that of the pristine BNNT. The DFT predictions suggest a strong affinity of the Pt atom in BNNT towards hydrogen molecules. The binding energies of H-2 with Pt-doped BNNTs are in the optimal range for hydrogen storage. Up to two H-2 can be partially dissociated with weak chemisorption, which improves the hydrogen storage capacity. (C) 2009 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据