DFT modeling of CO2 adsorption on Cu, Zn, Ni, Pd/DOH zeolite

被引：27

作者：

Smykowski, Daniel ^{[1
]}

Szyja, Bartlomiej ^{[2
,3
]}

Szczygiel, Jerzy ^{[1
]}

机构：

[1] Wroclaw Univ Technol, Dept Chem, PL-50344 Wroclaw, Poland

[2] Eindhoven Univ Technol, Dept Chem Engn & Chem, NL-5612 AZ Eindhoven, Netherlands

[3] Univ Munster, Inst Solid State Theory, D-48149 Munster, Germany

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2013年 / 41卷

关键词：

CO2; adsorption; DFT; Zeolites; Catalyst; Molecular dynamics; PHOTOCATALYTIC REDUCTION; HYDROGENATION; H2O; COMPLEXES; OXIDES; SITES;

D O I：

10.1016/j.jmgm.2013.01.009

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

This study is the analysis of the adsorption process of the CO2 molecule on the cationic sites of the DOH zeolite. Based on the DFT method, we have been able to identify several adsorption sites containing extra-framework cations and evaluate the value of the adsorption energy with respect to the distance from the adsorption site. The zinc cation has been found to cause the strongest interaction with the CO2 molecule. Subsequently, the adsorption process has been investigated by means of the Molecular Dynamics simulations. The results of the MD simulations are consistent with the geometry optimizations, and confirm the activation of CO2 molecule adsorbed in the Zn site. (C) 2013 Elsevier Inc. All rights reserved.

引用

页码：89 / 96

页数：8

共 37 条

[1] Iridium catalyzed hydrogenation of CO2 under basic conditions-Mechanistic insight from theory [J].

Ahlquist, Marten S. G. .

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2010, 324 (1-2) :3-8

[2] THERMODYNAMICS OF THE HYDROGENATION OF OXIDES OF CARBON [J].

ANDERSON, RB .

JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (20) :4806-4810

[3] Photocatalytic reduction of CO2 with H2O on titanium oxides anchored within micropores of zeolites: Effects of the structure of the active sites and the addition of Pt [J].

Anpo, M ;

Yamashita, H ;

Ichihashi, Y ;

Fujii, Y ;

Honda, M .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (14) :2632-2636

[4] Photocatalytic reduction of CO2 with H2O on Ti-MCM-41 and Ti-MCM-48 mesoporous zeolite catalysts [J].

Anpo, M ;

Yamashita, H ;

Ikeue, K ;

Fujii, Y ;

Zhang, SG ;

Ichihashi, Y ;

Park, DR ;

Suzuki, Y ;

Koyano, K ;

Tatsumi, T .

CATALYSIS TODAY, 1998, 44 (1-4) :327-332

[5] Styrene oligomerization as a molecular probe reaction for zeolite acidity: a UV-Vis spectroscopy and DFT study [J].

Buurmans, Inge L. C. ;

Pidko, Evgeny A. ;

de Groot, Jennifer M. ;

Stavitski, Eli ;

van Santen, Rutger A. ;

Weckhuysen, Bert M. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (26) :7032-7040

[6] High-Flux Solar-Driven Thermochemical Dissociation of CO2 and H2O Using Nonstoichiometric Ceria [J].

Chueh, William C. ;

Falter, Christoph ;

Abbott, Mandy ;

Scipio, Danien ;

Furler, Philipp ;

Haile, Sossina M. ;

Steinfeld, Aldo .

SCIENCE, 2010, 330 (6012) :1797-1801

[7] Heterogeneous catalytic CO2 conversion to value-added hydrocarbons [J].

Dorner, Robert W. ;

Hardy, Dennis R. ;

Williams, Frederick W. ;

Willauer, Heather D. .

ENERGY & ENVIRONMENTAL SCIENCE, 2010, 3 (07) :884-890

[8] Effects of ceria-doping on a CO2 hydrogenation iron-manganese catalyst [J].

Dorner, Robert W. ;

Hardy, Dennis R. ;

Williams, Frederick W. ;

Willauer, Heather D. .

CATALYSIS COMMUNICATIONS, 2010, 11 (09) :816-819

[9]

Frenkel D., 2002, Understanding Molecular Simulation, VSecond, P23, DOI DOI 10.1016/B978-012267351-1/50005-5

[10] Selective electrochemical conversion of CO2 to C2 hydrocarbons [J].

Goncalves, M. R. ;

Gomes, A. ;

Condeco, J. ;

Fernandes, R. ;

Pardal, T. ;

Sequeira, C. A. C. ;

Branco, J. B. .

ENERGY CONVERSION AND MANAGEMENT, 2010, 51 (01) :30-32

← 1 2 3 4 →