Add time:08/20/2019         Source:sciencedirect.com

We study the adsorption of Thiophene (cas 110-02-1) on Al(100), Ir(100), W(100), Mo(100), Cr(100), Ta(100), Nb(100), V(100), and Co(10–10) surfaces using density functional theory specifically the van der Waals inclusive optB88-vdW functional. We present a thorough report detailing the geometric and electronic structure of the adsorbate/substrate systems including adsorption heights, adsorption energies, buckling of the first layer of the substrate, C–S bond distances, modification of the surface's d-band, change in the surface's work function, and charge transfer to the thiophene molecule. Altogether, we observe a breaking of a single C–S bond when thiophene adsorbs over Mo(100), and the breaking of up to two C–S bonds when thiophene adsorbs over Cr, Ta, Nb, and V (100). We note a direct correlation between the charge transferred to the thiophene molecule, specifically thiophene's S atom, and thiophene's propensity to break C–S bonds over these surfaces, leading us to frame the desulfurization of thiophene as a process governed by charge transfer.

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