Adsorption of CO2 on Sodium-Exchanged Ferrierites: The Bridged CO2 Complexes Formed between Two Extraframework Cations

被引：76

作者：

Pulido, Angeles ^{[1
]}

Nachtigall, Petr ^{[1
,3
]}

Zukal, Arnost ^{[2
]}

Dominguez, Irene ^{[2
]}

Cejka, Jiri ^{[2
]}

机构：

[1] Acad Sci Czech Republic, Inst Organ Chem & Biochem, CR-16610 Prague 6, Czech Republic

[2] AS CR, J Heyrovsky Inst Phys Chem, Prague 18223 8, Czech Republic

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 07期

关键词：

CARBON-MONOXIDE ADSORPTION; INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; ZSM-5; ZEOLITES; THEORETICAL CALCULATIONS; INFRARED-SPECTROSCOPY; SILICA ZEOLITES; ALKALI; SITES; DIOXIDE;

D O I：

10.1021/jp810038b

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：

Isosteric heats of adsorption of CO2 on sodium-exchanged ferrierites (Na-FER)-with different Si/Al ratios were obtained from the adsorption isotherms recorded in the temperature range between 273 and 333 K. The isosteric heats of adsorption significantly depend on the content of the Na+ cation in the zeolite. Large isosteric heats of adsorption were obtained for Na-FER when Si/Al = 8.7. On the basis of calculations employing the periodic density functional theory (DFT) model, these large isosteric heats are attributed to the formation of the linearly bridged CO2 adsorption complexes formed between a pair of Na+ cations located in cationic positions. The CO2 adsorption complexes formed on such dual-cation sites are ca. 10 kJ/mol more stable than the CO2 adsorption complexes where CO2 interacts only with a single Na cation.

引用

页码：2928 / 2935

页数：8

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