Adsorption of hydrogen in scandium/titanium decorated nitrogen doped carbon nanotube
College
Gokongwei College of Engineering
Department/Unit
Chemical Engineering
Document Type
Article
Source Title
Materials Chemistry and Physics
Volume
180
First Page
357
Last Page
363
Publication Date
9-1-2016
Abstract
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. © 2016 Elsevier B.V.
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Digitial Object Identifier (DOI)
10.1016/j.matchemphys.2016.06.018
Recommended Citation
Mananghaya, M., Belo, L. P., & Beltran, A. (2016). Adsorption of hydrogen in scandium/titanium decorated nitrogen doped carbon nanotube. Materials Chemistry and Physics, 180, 357-363. https://doi.org/10.1016/j.matchemphys.2016.06.018
Disciplines
Chemical Engineering
Keywords
Nitrogen; Carbon nanotubes; Scandium; Titanium; Computer simulation
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