Nature of CO and NO Interactions with Pd-H-ZSM-5 Catalyst: A Comparative Study of DFT-Based Cluster and ONIOM Methods

被引：15

作者：

Kalita, Bulumoni ^{[1
]}

Deka, Ramesh C. ^{[1
]}

机构：

[1] Tezpur Univ, Dept Chem Sci, Tezpur 784028, Assam, India

来源：

CATALYSIS LETTERS | 2010年 / 140卷 / 3-4期

关键词：

DFT; Pd-H-ZSM-5; CO and NO; METAL-SUPPORT INTERACTION; MOLECULAR-INTERACTIONS; METHANE COMBUSTION; PD/HZSM-5; CATALYST; NITROGEN MONOXIDE; EXCHANGED ZSM-5; CARBON-MONOXIDE; BETA ZEOLITES; PALLADIUM; PD;

D O I：

10.1007/s10562-010-0439-4

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：

The binding of CO and NO to Pd atom supported on H-ZSM-5 zeolite have been studied with density functional theory using both simple cluster and embedded cluster models. The adsorption energies of CO and NO are found to be 2-3 kcal/mol stronger in embedded cluster approach than those that are in cluster model. We discuss trends in bond lengths, adsorption energies and vibrational frequencies of the adsorbed species with relation to the magnitude of charges using NPA scheme of NBO method.

引用

页码：205 / 211

页数：7

共 45 条

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