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DOE OSTI · 1871649

Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

Wei, Fenfei·Smeets, Egidius F.·Voss, Johannes·Kroes, Geert-Jan·Lin, Sen·Guo, Hua
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Abstract

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 metaGGA functional with van der Waals correction (MS PBEl-rVV10) are selected for ab initio molecular dynamics calculations of the sticking probability. Our results suggest that the use of these two functionals may lead to a better agreement with existing experimental results, thus serving as a good starting point for future development of reliable machine-learned potential energy surfaces for the dissociation of methane on the Pt(110)-(2×1) surface.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY74 ATOMIC AND MOLECULAR PHYSICSDissociationFunctionalsMethanePt(110)-(2x1)

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Wei, Fenfei, Smeets, Egidius F., Voss, Johannes, Kroes, Geert-Jan, Lin, Sen, Guo, Hua. 2021-12-01. Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface. https://doi.org/10.1063/1674-0068%2Fcjcp2110207

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