The interaction between NO and Z-CuO zeolite models:: ab initio and density functional theory (DFT) study

被引：1

作者：

Soscún, H ^{[1
]}

Castellano, O ^{[1
]}

Arrieta, F ^{[1
]}

Hernández, J ^{[1
]}

机构：

[1] La Univ Zulia, Fac Ciencias Expt, Dept Quim, Lab Quim Inorgan Teor,Secc Teoria Cuant & Diseno, Maracaibo, Venezuela

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 592卷

关键词：

zeolites; catalytic selective reduction; NOx; ab initio; density functional theory;

D O I：

10.1016/S0166-1280(02)00223-3

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：

In the present work, we report a theoretical study about the interaction between the NO molecule and the Z-CuO zeolite. The zeolite was modeled with the H3Si(OCuO)AlH3 (B1CuO) and H3Si(OCuO)Al(OH)(2)OSiH3 (B2CUO) clusters. The interaction was studied by using the computational methods of quantum mechanics: ab initio at Hartree-Fock (HF) theoretical level and density functional theory (DFT) at B3LYP hybrid approach. We calculated the geometry of isolated NO, NO2, B-1-CuO, B-2-CuO and the NO-complexes through optimization procedures at HF and B3LYP levels of theory. The standard STO-3G, 321G**, 6-31G** and 6-31 + G(d,p) basis sets were employed for the calculations. The electronic properties of the species were analyzed following the Mulliken atomic charge population scheme, and the stability of the complexes was analyzed in terms of the energetics of the involved species.

引用

页码：29 / 36

页数：8

共 50 条

[31] An ab initio and density functional theory study of radical-clock reactions
Jaeger, Christof M.
Hennemann, Matthias
Mieszala, Andrzej
Clark, Timothy
JOURNAL OF ORGANIC CHEMISTRY, 2008, 73 (04): : 1536 - 1545
[32] Density functional theory and ab initio study of oxywater isomerization into hydrogen peroxide
Jursic, BS
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 417 (1-2): : 81 - 88
[33] Ab initio and density functional study of the activation barrier for ethane cracking in cluster models of zeolite H-ZSM-5
Zygmunt, SA
Curtiss, LA
Zapol, P
Iton, LE
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (09): : 1944 - 1949
[34] Ab initio and density-functional theory study of zeolite-catalyzed hydrocarbon reactions:: hydride transfer, alkylation and disproportionation
Boronat, M
Viruela, P
Corma, A
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2000, 2 (14) : 3327 - 3333
[35] Ab initio density functional theory: The seamless connection with wavefunction theory
Bartlett, Rodney J.
Schweigert, Igor
Lotrich, Victor
Bokhan, Denis
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
[36] Interfaces between buckling phases in silicene: Ab initio density functional theory calculations
Lima, Matheus P.
Fazzio, A.
da Silva, Antonio J. R.
PHYSICAL REVIEW B, 2013, 88 (23)
[37] Hydrogenation of aluminium hexamer: Ab initio molecular orbital theory and density functional theory study
Moc, Jerzy
CHEMICAL PHYSICS LETTERS, 2008, 466 (4-6) : 116 - 121
[38] Ab initio density functional theory calculations in the real space
Venkatesh, PK
PHYSICA B-CONDENSED MATTER, 2002, 318 (2-3) : 121 - 139
[39] Ab initio density functional theory applied to quasidegenerate problems
Grabowski, Ireneusz
Lotrich, Victor
Bartlett, Rodney J.
JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (15):
[40] Diffuse scattering, spectroscopy and ab initio density functional theory
Gutmann, Matthias J.
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2016, 72 : S128 - S128

← 1 2 3 4 5 →