A volcano-type relationship between the adsorption energy of thiophene on promoted MoS2 cluster-model catalysts and the experimental HDS activity:: ab initio density functional study

被引：26

作者：

Orita, H ^{[1
]}

Uchida, K ^{[1
]}

Itoh, N ^{[1
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, AIST, Inat Mat & Chem Proc, Tsukuba, Ibaraki 3058565, Japan

来源：

APPLIED CATALYSIS A-GENERAL | 2004年 / 258卷 / 01期

关键词：

density functional theory; MoS2 catalyst model; thiophene adsorption; optimized structure; adsorption energy;

D O I：

10.1016/j.apcata.2003.08.016

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 adsorption of thiophene on promoted MoS2 cluster-model catalysts has been investigated by using the density functional theory (DFT) method. The promoted MoS2 cluster-model has been prepared by replacement of the central Mo atom on (3 0 (3) over bar 0) plane of a Mo16S32 cluster with a first-row transition metal (Cr, Fe, Co, Ni, Cu, and Zn). There is a volcano-type relationship between the calculated adsorption energy of thiophene and the experimental HDS activity, meaning that a moderate interaction between active sites and thiophene is important for HDS activity. The present work provides the direct relationship between the interaction of reactants to active sites and HDS activity, and helps to estimate the HDS activity of promoted MoS2 catalysts. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：115 / 120

页数：6

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