Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite

F. Javier Torres; Bartolomeo Civalleri; Alexander Terentyev; Piero Ugliengo; Cesare Pisani

doi:10.1021/jp067631l

Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite

F. Javier Torres, Bartolomeo Civalleri, Alexander Terentyev, Piero Ugliengo, Cesare Pisani

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Resumen

An enthalpy of adsorption of ca. -10 kJ/mol was theoretically predicted for the interaction of molecular hydrogen with Mg-exchanged low silica chabazite (Si/Al = 5/1), which is significantly higher than the theoretical prediction for alkali-metal-exchanged chabazites (-3.0/-7.0 kJ/mol) and in acceptable agreement with a recent experimental finding of -17.5 kJ/mol obtained for a different zeolite, that is, (Mg,Na)-Y.

Idioma original	Inglés estadounidense
Páginas (desde-hasta)	1871-1873
Número de páginas	3
Publicación	Journal of Physical Chemistry C
Volumen	111
N.º	5
DOI	https://doi.org/10.1021/jp067631l
Estado	Publicada - feb. 8 2007
Publicado de forma externa	Sí

Áreas temáticas de ASJC Scopus

Materiales electrónicos, ópticos y magnéticos
Energía (todo)
Química física y teórica
Superficies, recubrimientos y láminas

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title = "Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite",

abstract = "An enthalpy of adsorption of ca. -10 kJ/mol was theoretically predicted for the interaction of molecular hydrogen with Mg-exchanged low silica chabazite (Si/Al = 5/1), which is significantly higher than the theoretical prediction for alkali-metal-exchanged chabazites (-3.0/-7.0 kJ/mol) and in acceptable agreement with a recent experimental finding of -17.5 kJ/mol obtained for a different zeolite, that is, (Mg,Na)-Y.",

author = "Torres, {F. Javier} and Bartolomeo Civalleri and Alexander Terentyev and Piero Ugliengo and Cesare Pisani",

year = "2007",

month = feb,

day = "8",

doi = "10.1021/jp067631l",

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volume = "111",

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journal = "Journal of Physical Chemistry C",

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T1 - Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite

AU - Torres, F. Javier

AU - Civalleri, Bartolomeo

AU - Terentyev, Alexander

AU - Ugliengo, Piero

AU - Pisani, Cesare

PY - 2007/2/8

Y1 - 2007/2/8

N2 - An enthalpy of adsorption of ca. -10 kJ/mol was theoretically predicted for the interaction of molecular hydrogen with Mg-exchanged low silica chabazite (Si/Al = 5/1), which is significantly higher than the theoretical prediction for alkali-metal-exchanged chabazites (-3.0/-7.0 kJ/mol) and in acceptable agreement with a recent experimental finding of -17.5 kJ/mol obtained for a different zeolite, that is, (Mg,Na)-Y.

AB - An enthalpy of adsorption of ca. -10 kJ/mol was theoretically predicted for the interaction of molecular hydrogen with Mg-exchanged low silica chabazite (Si/Al = 5/1), which is significantly higher than the theoretical prediction for alkali-metal-exchanged chabazites (-3.0/-7.0 kJ/mol) and in acceptable agreement with a recent experimental finding of -17.5 kJ/mol obtained for a different zeolite, that is, (Mg,Na)-Y.

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VL - 111

SP - 1871

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JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 5

ER -

Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite

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