DFT study of thiophene adsorption on molybdenum sulfide

被引：71

作者：

Cristol, S ^{[1
]}

Paul, JF ^{[1
]}

Schovsbo, C ^{[1
]}

Veilly, E ^{[1
]}

Payen, E ^{[1
]}

机构：

[1] USTL, UMR 8010, Lab Catalyse Lille, CNRS, F-59650 Villeneuve Dascq, France

来源：

JOURNAL OF CATALYSIS | 2006年 / 239卷 / 01期

关键词：

density functional theory; hydrodesulfurization; MoS(2); thiophene adsorption;

D O I：

10.1016/j.jcat.2006.01.015

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 calculations of thiophene adsorption oil the different surfaces of MoS(2) show, unlike previous theoretical works, that the most probable adsorption mode is eta(1) through the sulfur atom of the molecule on the sulfur edge of the catalyst particles. The adsorption proceeds oil the stable surface, and there is no need to remove a sulfur atom from the surface before the adsorption. The calculated vibrational wavenurnbers of the adsorbed molecules allowed u to confirm previously published experimental spectral assignments. This work demonstrates the importance of an accurate description of the surface taking into account the nature of the surrounding atmosphere. (c) 2006 Elsevier Inc. All rights reserved.

引用

页码：145 / 153

页数：9

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