271720 On the Adsorption of Thiol Molecules On a Nickel Catalyst: A Theoretical Approach
Self-assembled molecules (SAMs) have been studied in literature and shown to modify the surface structure of the substrate on which they are adsorbed . This surface modification results in a modification of the substrate’s properties. Specifically, adsorbed sulfur and thiols have been shown to rearrange the structure of metals including Ni [2-4]. It is expected that this would result in a modification of the electronic and geometric properties of the Ni surface and subsequently enhance (or hinder) its catalytic properties.
Density Functional Theory (DFT) calculations have been performed using Crystal 09  to study the effect of adsorbed thiols molecules on the properties of Ni. Two nickel surfaces were modeled: Ni (1 1 1) and Ni (1 0 0) because it has been reported that adsorption of sulfur causes a reconstruction of (1 1 1) to (1 0 0). Geometry optimizations and frequency calculations were performed to elucidate the adsorption geometry, adsorbate -- adsorbate interactions, and the electronic properties of the catalyst and these results will be presented at the meeting.
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