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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] (Scholars:林森) | Guo, Hua (Guo, Hua.) [6]

Indexed by:

EI SCIE CSCD

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)-(2x1) 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)-(2x1) surface.

Keyword:

Dissociation Functionals Methane Pt(110)-(2x1)

Community:

  • [ 1 ] [Wei, Fenfei]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 2 ] [Lin, Sen]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 3 ] [Smeets, Egidius W. F.]Leiden Univ, Leiden Inst Chem, Einsteinweg 55, NL-2333 CC Leiden, Netherlands
  • [ 4 ] [Kroes, Geert-Jan]Leiden Univ, Leiden Inst Chem, Einsteinweg 55, NL-2333 CC Leiden, Netherlands
  • [ 5 ] [Voss, Johannes]SUNCAT Ctr Interface Sci & Catalysis, SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA
  • [ 6 ] [Guo, Hua]Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Reprint 's Address:

  • 林森

    [Lin, Sen]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China;;[Guo, Hua]Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

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Source :

CHINESE JOURNAL OF CHEMICAL PHYSICS

ISSN: 1674-0068

CN: 34-1295/O6

Year: 2021

Issue: 6

Volume: 34

Page: 883-895

1 . 0 9

JCR@2021

1 . 2 0 0

JCR@2023

ESI Discipline: PHYSICS;

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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