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
收藏
页码：139 / 143
页数：5
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