Quantum chemical study of the electronic structure of the Ni/MoS2 hydrodesulfurization catalystsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The role of the electronic state of the Ni atoms in the sulfide catalysts is studied by means of ab initio molecular orbital calculations. It is shown that the Ni ion with d8 electron configuration in the square-planar sulfur surrounding is not active in the hydrodesulfurization (HDS) process. The d8-state can be transformed to the d6-state after adsorption of the H2S molecule and formation of the square-pyramidal surrounding for the nickel ion. A square pyramidal structure of the H2S adsorption complex on Ni/MoS2 catalysts with Ni(d6) is calculated as the active center. The HDS catalytic cycle, for which the H2S adsorption complex is the initial and final state, is proposed.