Hydrogen storage capability of Se@C-120 system

Date

2007-08-01

Author

Tuerker, Lemi

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A single-walled, capped and selenium doped, carbon nanotube, Se@C-120, was doped endohedrally with hydrogen molecules to obtain a series of (nH(2) + Se) @CI120, (n: 0-11) systems. Then, they were subjected to quantum chemical treatment using PM3 method at the level of RHF approach. Calculations indicated that these systems were stable but endothermic in nature. In (10H(2) + Se@C-120) and (11H(2) + Se@C-120) systems, the hydrogen molecule nearest to the Se atom tends to dissociate to form a quasi-H2Se structure. (c) 2006 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.

Subject Keywords

Fuel Technology, Renewable Energy, Sustainability and the Environment, Energy Engineering and Power Technology, Condensed Matter Physics

URI

https://hdl.handle.net/11511/63429

Journal

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

DOI

https://doi.org/10.1016/j.ijhydene.2006.10.043

Collections

Department of Chemistry, Article

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Citation Formats

L. Tuerker, “Hydrogen storage capability of Se@C-120 system,” INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, pp. 1933–1938, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/63429.