Hydrogen storage capability of carbon nanotube Be@C-120

Turker, L
Eroglu, I
Yucel, M
Gündüz, Ufuk
PM3 (RHF) type semiempirical quantum chemical calculations have been carried out on (nH(2) + Be)@C-120 Systems where C-120 is a capped tube and n less than or equal to 15. The results indicate that all these systems are stable but endothermic in nature. (7H(2) + Be)@C-120 system has the lowest heat of formation value. (C) 2004 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.


Hydrogen bonding in polyanilines
Bahçeci, S.; Toppare, Levent Kamil; Yurtsever, E. (Elsevier BV, 1994-12)
Hydrogen bonding between poly(bisphenol A carbonate) (PC) and polyaniline (PAn) is analyzed using semi-empirical quantum methodology. Fully optimized AM1 molecular orbital calculations are reported for various aniline structures (monomer, dimer and trimer), the monomer of the PC and the hydrogen-bonded model of PAn-PC oligomer.
Hydrogen storage capacity of Mg@C-120 system
Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2005-04-14)
The hydrogen storage capacity of single-walled and endohedrally Mg doped C-120 composite system has been investigated theoretically by semiempirical quantum chemical treatment at the level of PM3 (RHF) type calculations. The structures are found to, be stable but endothermic in nature. (7H(2)+ Mg)@C-120 structure has the smallest heat of formation value among the series of (nH(2)+Mg)@C-120 molecules considered. Some structural and physicochemical data are also reported.
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Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C-115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C-115 system was found to be capable of storing 1-5 hydrogen molecules as endohedral dopant(s), whereas the sixth hydrogen molecule was expelled out. All the structures, (Be+nH(2))@C-115 were found to be stable and endothermic. Moreover, the increasing numbe...
Hydrogen generation from the hydrolysis of hydrazine-borane catalyzed by rhodium(0) nanoparticles supported on hydroxyapatite
Celik, Derya; Karahan, Senem; Zahmakiran, Mehmet; Özkar, Saim (2012-03-01)
Herein, we report the preparation and characterization of rhodium(0) nanoparticles supported on hydroxyapatite (Ca-10(OH)(2)(PO4)(6), HAP) and their catalytic use in the hydrolysis of hydrazine-borane, which attracts recent attention as promising hydrogen storage materials. Hydroxyapatite supported rhodium(0) nanoparticles were readily prepared by the hydrazine-borane reduction of rhodium(III)-exchanged hydroxyapatite in situ during the hydrolysis of hydrazine-borane at room temperature. Characterization of...
Diborane-tetraborane conversion in C-60 vesicles - a theoretical study
Türker, Burhan Lemi (2001-08-01)
Diborane-tetraborane conversion in a C-60 cage is theoretically considered by using AM1-RHF type semiempirical quantum chemical approach. Molecular orbital characteristics of some endohedrally boron hydride doped C-60 composite systems are investigated and the likeliness of diborane-tetraborane conversion in a C-60 vesicle for the purpose of hydrogen storage is discussed. (C) 2001 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.
Citation Formats
L. Turker, I. Eroglu, M. Yucel, and U. Gündüz, “Hydrogen storage capability of carbon nanotube Be@C-120,” INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, pp. 1643–1647, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31509.