Estudo químico quântico da adsorção dos gases O2 e H2 sobre a ftalocianina de alumínio
Data
2008-06
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Resumo
Aiming a development of new materials suitable to building a selective chemistry
sensors for oxygen and storing devices of the hydrogen, the theoretical calculations DFT/
B3LYP/6–31G(d) were carried out to complexes [AlPc]+, [AlPc]0, [(O2)AlPc]+, [(O2)AlPc]0,
[(H2)AlPc]+ and [(H2)AlPc]0 through Gaussian03. The results show a strong adsorption of
O2 by AlPc in both oxidated state (–44,62 Kcal/mol) and reduced state (–108,71Kcal/
mol). The chemistry adsorption takes a structural and electronic changes of AlPc which
makes possible its utilization to building the selective chemistry sensors for detection of
O2. Also the physical adsorption of H2 shows AlPc suitable for development of the storing
devices of H2.
Descrição
Palavras-chave
Ftalocianina de alumínio, Oxigênio, Hidrogênio, Adsorção, DFT, Aluminum phathalocyanines, Oxygen, Hydrogen, Adsorption
Citação
SILVA, Valter H. C. Estudo químico quântico da adsorção dos gases O2 e H2 sobre a ftalocianina de alumínio. Revista Processos Químicos, Anápolis, n. 3, p. 23-30, jan./jun. 2008.