Periodic trends in hydrodesulfurization: in support of the Sabatier principle

被引:177
作者
Chianelli, RR
Berhault, G
Raybaud, P
Kasztelan, S
Hafner, J
Toulhoat, H
机构
[1] Univ Texas, Mat Res Technol Inst, El Paso, TX 79968 USA
[2] Univ Poitiers, CNRS, UMR 6503, Catalyse Chim Organ Lab, F-86022 Poitiers, France
[3] IFP Energies Nouvelles, Dept Thermodynam & Modelisat Mol, Div Chim & Physicochim, F-92852 Rueil Malmaison, France
[4] IFP Energies Nouvelles, Div Cinet & Catalyse, F-92852 Rueil Malmaison, France
[5] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria
[6] Univ Vienna, Ctr Computat Sci, A-1090 Vienna, Austria
[7] IFP Energies Nouvelles, Direct Sci, F-92852 Rueil Malmaison, France
基金
美国国家科学基金会;
关键词
hydrodesulfurization; periodic trends; transition metal sulfide; electronic promotion; density functional theory; CoMo;
D O I
10.1016/S0926-860X(01)00924-3
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
Periodic effects form the basis for progress in understanding the role of structure/function relationships in hydrodesulfurization (HDS). Theoretical results of Toulhoat, and Raybaud et al. based on ab initio calculations using density functional theory calculations as well as experimental results of Berhault et al. have recently confirmed the initial proposal of Pecoraro and Chianelli about the Sabatier principle interpretation for HDS activity either for transition metal binary bulk sulfides or for cobalt promotion Of MoS2-based catalysts. An optimum HDS activity corresponds to a moderate active site-organic sulfur-containing reactant interaction. An update is presented here with a special attention to the electronic foundations of the Sabatier principle as applied to HDS catalysis. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:83 / 96
页数:14
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