期刊
MATERIALS CHEMISTRY AND PHYSICS
卷 180, 期 -, 页码 357-363出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.matchemphys.2016.06.018
关键词
Adsorption; Computer modelling and simulation; Desorption; Nanostructures
Nitrogen doped Carbon Nanotube with divacancy (4ND-CNxNT) that is decorated with Scandium and Titanium as potential hydrogen storage medium using the pseudo potential density functional method was investigated. Highly localized states near the Fermi level, which are derived from the nitrogen defects, contribute to strong Sc and Ti bindings, which prevent metal aggregation and improve the material stability. A detailed Comparison of the Hydrogen adsorption capability with promising system-weight efficiency of Sc over Ti was elucidated when functionalized with 4ND-CNxNT. Finally, the (Sc/4ND)(10)-CNxCNT composite material has a thermodynamically favorable adsorption and consecutive adsorption energy for ideal reversible adsorption and desorption of hydrogen at room temperature such that it can hold at least 5.8 wt% hydrogen molecules at the LDA and GGA level. (C) 2016 Elsevier B.V. All rights reserved.
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