Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation

被引：34

作者：

Otero Arean, C. ^{[2
]}

Turnes Palomino, G. ^{[2
]}

Llop Carayol, M. R. ^{[2
]}

Pulido, A. ^{[1
]}

Rubes, M. ^{[3
]}

Bludsky, O. ^{[3
]}

Nachtigall, P. ^{[1
]}

机构：

[1] Charles Univ Prague, Fac Sci, Dept Phys & Macromol Chem, Prague 12840 2, Czech Republic

[2] Univ Islas Baleares, Dept Quim, Palma de Mallorca 07122, Spain

[3] Acad Sci Czech Republic, Inst Organ Chem & Biochem, Ctr Biomol & Complex Mol Syst, CR-16610 Prague 6, Czech Republic

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 477卷 / 1-3期

关键词：

GENERALIZED GRADIENT APPROXIMATION; TEMPERATURE INFRARED-SPECTROSCOPY; CARBON-MONOXIDE ADSORPTION; INITIO MOLECULAR-DYNAMICS; METAL-EXCHANGED ZEOLITES; AUGMENTED-WAVE METHOD; THERMODYNAMICS; SEPARATION; GAS; TRANSITION;

D O I：

10.1016/j.cplett.2009.06.058

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Adsorption of H-2 on the zeolite Ca-A was investigated by a combination of variable temperature IR spectroscopy and calculations at the periodic DFT level. Calculations showed that adsorption complexes can be formed on two types of adsorption sites: Ca2+ in the center of six-member rings and Ca2+ in eight-member rings. Only the former adsorption complexes were experimentally observed in IR spectra; they are characterized by H-H stretching frequency of 4083 cm (1) and Delta H-0 = -12 kJ/mol in agreement with calculated results. The most likely explanation for not observing the adsorption complex on Ca2+ in 8-member rings is that the geometry of the complex does not render the H-H stretching mode IR active. (C) 2009 Published by Elsevier B. V.

引用

页码：139 / 143

页数：5

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