Staff Members - Benha University
Ab initio characterization of Ti decorated SWCNT for hydrogen storage
i n t e rna t i onal j o u r n a l o f hydrogen energy 3 8 ( 2 0 1 3 ) 1 4 0 e1 5 2 • 2013
Publication Information
Authors
A.S. Shalabi a,*, S. Abdel Aal a, M.M. Assem a, W.S. Abdel Halimb
Keywords
Not Available
Journal
i n t e rna t i onal j o u r n a l o f hydrogen energy 3 8 ( 2 0 1 3 ) 1 4 0 e1 5 2
Publisher
Not Available
Volume
Not Available
Issue
Not Available
Pages
Not Available
publication.type
International
Paper Link
Not Available
Supplementary Materials
Not Available
Abstract
Characterization has been performed on basis of several physicochemical parameters. The
results indicate that the preferential adsorption is on Ti atom deposited on the top site of
the (5,5) armchair SWCNT with energies (0.44 and 0.71) eV for H2 oriented parallel to the
(x) and ( y) axes respectively. The binding of H2 is mostly dominated by the support-metal E
(i)S/Ti term. The role of the SWCNT is not restricted to support the metal. Significant
reduction of the energy gap is observed when H2 are anchored on the external surface of
the SWCNT. The SWCNT/Ti/H2(x) complex is the least reactive configuration with
nucleophiles. The calculated parameters characterize H2 that is oriented parallel to the
(x)-[100] axis of the SWCNT to be the most suitable configuration for hydrogen storage
based on the recommended adsorption energy range of DOE (0.2 to 0.6) eV.
results indicate that the preferential adsorption is on Ti atom deposited on the top site of
the (5,5) armchair SWCNT with energies (0.44 and 0.71) eV for H2 oriented parallel to the
(x) and ( y) axes respectively. The binding of H2 is mostly dominated by the support-metal E
(i)S/Ti term. The role of the SWCNT is not restricted to support the metal. Significant
reduction of the energy gap is observed when H2 are anchored on the external surface of
the SWCNT. The SWCNT/Ti/H2(x) complex is the least reactive configuration with
nucleophiles. The calculated parameters characterize H2 that is oriented parallel to the
(x)-[100] axis of the SWCNT to be the most suitable configuration for hydrogen storage
based on the recommended adsorption energy range of DOE (0.2 to 0.6) eV.