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author:

Wei, Fenfei (Wei, Fenfei.) [1] | Smeets, Egidius W. F. (Smeets, Egidius W. F..) [2] | Voss, Johannes (Voss, Johannes.) [3] | Kroes, Geert-Jan (Kroes, Geert-Jan.) [4] | Lin, Sen (Lin, Sen.) [5] | Guo, Hua (Guo, Hua.) [6]

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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.

Keyword:

Calculations Chemisorption Dissociation Methane Molecular dynamics Potential energy Quantum chemistry Van der Waals forces

Community:

  • [ 1 ] [Wei, Fenfei]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
  • [ 2 ] [Smeets, Egidius W. F.]Leiden University, Leiden Institute of Chemistry, Einsteinweg 55, Leiden; 2333 CC, Netherlands
  • [ 3 ] [Voss, Johannes]SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park; CA; 94025, United States
  • [ 4 ] [Kroes, Geert-Jan]Leiden University, Leiden Institute of Chemistry, Einsteinweg 55, Leiden; 2333 CC, Netherlands
  • [ 5 ] [Lin, Sen]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China
  • [ 6 ] [Guo, Hua]Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque; NM; 87131, United States

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Source :

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

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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