High-Throughput Screening of (100) Metallic Surfaces for Thiophene Hydrodesulfurization

We use density functional theory with self-consistent van der Waal interactions to explore thiophene (C4H4S) absorption over 1200 different single metal and bimetallic surfaces. We employ the BEEF-vdW functional. Based on previous studies, the highest binding energy for thiophene over (100) metal surfaces is a parallel absorption configuration when the molecule is centered over a hollow site with the sulfur atom near an atop site. We report, for now, the adsorption properties, including the adsorption height, adsorption energy, and charge transfer to the S atom, of thiophene in this configuration. We map two of these chemical descriptors, namely adsorption energy and charge transfer to the S atom, to the ability of the sulfurized-version of the metal to desulfurize thiophene, and, based on these results, suggest several interesting candidates for thiophene desulfurization.