DFT study of furan adsorption over stable molybdenum sulfide catalyst under HDO conditions

被引：53

作者：

Badawi, Michael ^{[1
]}

Cristol, Sylvain ^{[1
]}

Paul, Jean-Francois ^{[1
]}

Payen, Edmond ^{[1
]}

机构：

[1] Univ Sci & Technol Lille, CNRS, UMR 8181, Unite Catalyse & Chim Solide, F-59655 Villeneuve Dascq, France

来源：

COMPTES RENDUS CHIMIE | 2009年 / 12卷 / 6-7期

关键词：

Density functional theory (DFT); Hydrodeoxygenation (HDO); MoS2; Furan; Water; CHEMICAL-POTENTIAL ANALYSIS; MOS2; 100; SURFACE; AB-INITIO; DEEP DESULFURIZATION; HYDRODEOXYGENATION; SULFUR; HYDRODESULFURIZATION; MOLECULES; GASOLINE; BIOMASS;

D O I：

10.1016/j.crci.2008.10.023

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present a theoretical study on the furan hydrodeoxygenation (HDO) catalyzed by MoS2, which is a model molecule for biomass valorization into oil. The stability of the MoS2 catalyst depends on the H2S/H2O ratio during the reaction. The metallic edge is stable whatever the value of this ratio. In contrast, a H2S pressure must be kept to prevent the sulfur edge from a partial oxygenation. The furan cannot be adsorbed on the stable surface. However, once a vacancy has been created by removing a sulfur atom from the metallic edge, the adsorption through its oxygen atom (771) is possible. To cite this article: M. Badawi et al., C R. Chimie 12 (2009). (C) 2009 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.

引用

页码：754 / 761

页数：8

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