In this work, we explore the suitability of several density functionals with the generalized gradient approximation (GGA) and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(2×1) surface. The bulk and surface structures of the metal, methane adsorption energy, and dissociation barrier are used to assess the functionals. A van der Waals corrected GGA functional (optPBE-vdW) and a meta-GGA functional with van der Waals correction (MS PBEl-rVV10) were selected for AIMD calculations of the sticking probability (S0). Our results suggest that the use of these two DFs may lead to a better agreement with existing experimental results, thus serving as a good starting point for future development of reliable machine-learned PESs for the dissociation of methane on the Pt(110)-(2×1) surface.
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