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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 meta-GGA 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. © 2021 Chinese Physical Society.
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Chinese Journal of Chemical Physics
ISSN: 1674-0068
Year: 2021
Issue: 6
Volume: 34
Page: 883-895
1 . 0 9
JCR@2021
1 . 2 0 0
JCR@2023
ESI HC Threshold:87
JCR Journal Grade:4
CAS Journal Grade:3
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 0
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