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

共 50 条

[41] DFT, FT-Raman and FT-IR investigations of 5-methoxysalicylic acid
Gunes, Esma
Parlak, Cemal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 82 (01) : 504 - 512
[42] FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate
Kanagathara, N.
Marchewka, M. K.
Drozd, M.
Renganathan, N. G.
Gunasekaran, S.
Anbalagan, G.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 112 : 343 - 350
[43] FT-IR and NIR spectroscopic investigation of hydrogen bonding in indole-ether systems
Kordic, B.
Kovacevic, M.
Sloboda, T.
Vidovic, A.
Jovic, B.
JOURNAL OF MOLECULAR STRUCTURE, 2017, 1144 : 159 - 165
[44] FT-IR STUDY OF HYDROGEN-BONDING IN COAL
PAINTER, PC
SOBKOWIAK, M
YOUTCHEFF, J
FUEL, 1987, 66 (07) : 973 - 978
[45] Matrix-isolation FT-IR and DFT theoretical studies of the intramolecular hydrogen bonding in Mannich bases
Pajak, J
Rospenk, M
Maes, G
Sobczyk, L
CHEMICAL PHYSICS, 2006, 320 (2-3) : 229 - 238
[46] Hydrogen-bonded complexes of sulfonamides and thioamides with DMF: FT-IR and DFT study, NBO analysis
Shainyan, B. A.
Chipanina, N. N.
Oznobikhina, L. P.
Chernysheva, G. N.
Rozentsveig, I. B.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2013, 26 (04) : 335 - 344
[47] DFT, FT-Raman, FT-IR and FT-NMR studies of 4-phenylimidazole
Gulluoglu, M. T.
Erdogdu, Y.
Karpagam, J.
Sundaraganesan, N.
Yurdakul, S.
JOURNAL OF MOLECULAR STRUCTURE, 2011, 990 (1-3) : 14 - 20
[48] Raman, FT-IR and XRD investigation of natural opals
Sodo, A.
Municchia, A. Casanova
Barucca, S.
Bellatreccia, F.
Della Ventura, G.
Butini, F.
Ricci, M. A.
JOURNAL OF RAMAN SPECTROSCOPY, 2016, 47 (12) : 1444 - 1451
[49] FT-IR PAS INVESTIGATION OF SOLID FUELS AND CATALYSTS
ZERLIA, T
GIRELLI, A
MIKROCHIMICA ACTA, 1988, 2 (1-6) : 175 - 178
[50] Investigation of degree of gelatinization of cooked rice by FT-IR
Ayabe, Sonoko
Tanaka, Kyoko
Hamada, Yoko
Kasai, Midori
Hatae, Keiko
JOURNAL OF THE JAPANESE SOCIETY FOR FOOD SCIENCE AND TECHNOLOGY-NIPPON SHOKUHIN KAGAKU KOGAKU KAISHI, 2006, 53 (09): : 481 - 488

← 1 2 3 4 5 →