High-throughput thiophene adsorption calculations on bimetallic surfaces

Abstract

We present a high-throughput screening of thiophene (SC₄H_s) on bimetallic (100) surfaces in select adsorption sites. We present the adsorption energies, charge transfer to the S atom, and C-S bond lengths on each of the surfaces studied. We note that thiophene remains intact over the majority of the bimetallic surfaces, only breaking C-S bonds over 33 of the 1131 different surfaces studied. Overall, we note a positive correlation between charge transfer to the S atom and C-S bond lengths. We also report that many of the surfaces experience a large buckling of the first layer of the surface. We have made this dataset publicly available in the hopes that it will aid the search for novel hydrodesulfurization catalysts and aid the progress of employing machine learning in chemistry.