Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule

Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule

Theoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of Ti tetrahydroaluminate by using the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set.

Bibliographic Details
Main Authors: A. A. Mikhaylin, N. M. Klimenko, O. P. Charkin
Format: Article
Language:Russian
Published: MIREA - Russian Technological University 2011-10-01
Series:Тонкие химические технологии
Subjects:
b3lyp
ccsd(t)
potential energy surfaces
hydroaluminates
dehydration
hydrogen fuel
hydrogen energetics
Online Access:https://www.finechem-mirea.ru/jour/article/view/801
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spelling doaj-fc581482d69a41da9367449e202a997f2021-07-28T13:23:55ZrusMIREA - Russian Technological UniversityТонкие химические технологии2410-65932686-75752011-10-0165135139795Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate moleculeA. A. Mikhaylin0N. M. Klimenko1O. P. Charkin2M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Институт проблем химической физики РАН, г. ЧерноголовкаTheoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of Ti tetrahydroaluminate by using the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set.https://www.finechem-mirea.ru/jour/article/view/801b3lypccsd(t)potential energy surfaceshydroaluminatesdehydrationhydrogen fuelhydrogen energetics
collection DOAJ
language Russian
format Article
sources DOAJ
author A. A. Mikhaylin
N. M. Klimenko
O. P. Charkin
spellingShingle A. A. Mikhaylin
N. M. Klimenko
O. P. Charkin
Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule
Тонкие химические технологии
b3lyp
ccsd(t)
potential energy surfaces
hydroaluminates
dehydration
hydrogen fuel
hydrogen energetics
author_facet A. A. Mikhaylin
N. M. Klimenko
O. P. Charkin
author_sort A. A. Mikhaylin
title Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule
title_short Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule
title_full Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule
title_fullStr Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule
title_full_unstemmed Theoretical study of activation barriers for the stepwise dehydrogenation of the The tetrahydroaluminate molecule
title_sort theoretical study of activation barriers for the stepwise dehydrogenation of the the tetrahydroaluminate molecule
publisher MIREA - Russian Technological University
series Тонкие химические технологии
issn 2410-6593
2686-7575
publishDate 2011-10-01
description Theoretical calculations of the potential energy surfaces along the minimum energy pathway have been performed for elementary step-wise dehydration reactions of Ti tetrahydroaluminate by using the density functional (B3LYP) and coupled cluster (CCSD(T)) methods with the 6-311++G** basis set.
topic b3lyp
ccsd(t)
potential energy surfaces
hydroaluminates
dehydration
hydrogen fuel
hydrogen energetics
url https://www.finechem-mirea.ru/jour/article/view/801
work_keys_str_mv AT aamikhaylin theoreticalstudyofactivationbarriersforthestepwisedehydrogenationofthethetetrahydroaluminatemolecule
AT nmklimenko theoreticalstudyofactivationbarriersforthestepwisedehydrogenationofthethetetrahydroaluminatemolecule
AT opcharkin theoreticalstudyofactivationbarriersforthestepwisedehydrogenationofthethetetrahydroaluminatemolecule
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