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

Research output: Contribution to journal › Research Article › peer-review

35 Scopus citations

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.

Original language	English (US)
Pages (from-to)	1871-1873
Number of pages	3
Journal	Journal of Physical Chemistry C
Volume	111
Issue number	5
DOIs	https://doi.org/10.1021/jp067631l
State	Published - Feb 8 2007
Externally published	Yes

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp067631l

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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",

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doi = "10.1021/jp067631l",

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volume = "111",

pages = "1871--1873",

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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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DO - 10.1021/jp067631l

M3 - Research Article

AN - SCOPUS:33847379775

SN - 1932-7447

VL - 111

SP - 1871

EP - 1873

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

Abstract

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