Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface

Fenfei Wei, Egidius WF Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, Hua Guo
Year of publication: 
Chinese Journal of Chemical Physics

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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