DENSITY-FUNCTIONAL THEORY CALCULATIONS OF THE REACTION PATHWAY FOR METHANE ACTIVATION ON A GALLIUM SITE IN METAL EXCHANGED ZSM-5

被引:53
作者
BROCLAWIK, E
HIMEI, H
YAMADAYA, M
KUBO, M
MIYAMOTO, A
VETRIVEL, R
机构
[1] NATL CHEM LAB,DIV CATALYSIS,POONA,MAHARASHTRA 411,INDIA
[2] POLISH ACAD SCI,INST CATALYSIS,PL-30239 KRAKOW,POLAND
关键词
D O I
10.1063/1.469685
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
Density functional theory is used to describe the reaction profile for methane dissociation on Ga-exchanged ZSM-5. Stable structures an the reaction pathway are characterized as weakly adsorbed methane molecule and the C-H dissociation product. The transition state is also explicitly defined and optimized. The nonlocal density functional approximation is invoked to calculate the energy parameters of the reaction. The activation barrier is estimated at about 120 kJ/mol, in excellent agreement with other similar reactions. From vibrational analysis the reaction coordinate is deduced and transformation of a methane molecule on adsorption is discussed. (C) 1995 American Institute of Physics.
引用
收藏
页码:2102 / 2108
页数:7
相关论文
共 48 条