Structure-HDS Reactivity Relationship of Dibenzothiophenes Based on Density Functional Theory

被引：3
|
作者：
Hong Yang
Craig Fairbridge
Jinwen Chen
Zbigniew Ring
机构：
[1] The National Centre for Upgrading Technology Devon,
来源：
Catalysis Letters | 2004年 / 97卷
关键词：
alkyl-substituted dibenzothiophenes; HDS; density functional theory; S-Mo bond order;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Perpendicular adsorption of alkyl-substituted dibenzothiophenes on a Mo10S18cluster was studied using density functional theory. The Mayer bond order between the sulfur atom of dibenzothiophene and the molybdenum atom of the Mo10S18cluster was calculated from the optimized adsorption complex. Depending on the position of the alkyl substitution in dibenzothiophene, the values of the Mayer bond order were classified into three groups, and compared with the experimental hydrodesulfurization (HDS) rate constants measured at 320 °C, 70 atm, and 1. 6 h-1over a NiMo/Al2O3catalyst using a light cycle oil.
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收藏
页码：217 / 222
页数：5
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