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

Chinese Journal of Chemical Physics, vol. 34, pp. 883–895

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.

Authors 6

1. Fenfei Wei Aachen Leiden Institute of Chemistry

   Leiden University · University of New Mexico · SLAC National Accelerator Laboratory · Fuzhou University

   Affiliation as printed

   State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University a , Fuzhou 350002, China

   bLeiden University, Leiden Institute of Chemistry, Einsteinweg 55, 2333 CC, Leiden, The Netherlands

   cSUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park CA 94025, USA

   dDepartment of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA

2. Egidius W. F. Smeets Aachen Leiden Institute of Chemistry b

   Leiden University · University of New Mexico · SLAC National Accelerator Laboratory · Fuzhou University

   Affiliation as printed

   Leiden University, Leiden Institute of Chemistry b , Einsteinweg 55, 2333 CC, Leiden, The Netherlands

   aState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, China

   cSUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park CA 94025, USA

   dDepartment of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA

3. Johannes Voss Aachen Leiden Institute of Chemistry

   Leiden University · University of New Mexico · SLAC National Accelerator Laboratory · Fuzhou University

   Affiliation as printed

   SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory c , 2575 Sand Hill Road, Menlo Park CA 94025, USA

   aState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, China

   bLeiden University, Leiden Institute of Chemistry, Einsteinweg 55, 2333 CC, Leiden, The Netherlands

   dDepartment of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA

4. Geert–Jan Kroes Aachen Leiden Institute of Chemistry b

   Leiden University · University of New Mexico · SLAC National Accelerator Laboratory · Fuzhou University

   Affiliation as printed

   Leiden University, Leiden Institute of Chemistry b , Einsteinweg 55, 2333 CC, Leiden, The Netherlands

   aState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, China

   cSUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park CA 94025, USA

   dDepartment of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA

5. Sen Lin Aachen Leiden Institute of Chemistry

   Leiden University · University of New Mexico · SLAC National Accelerator Laboratory · Fuzhou University

   Affiliation as printed

   State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University a , Fuzhou 350002, China

   bLeiden University, Leiden Institute of Chemistry, Einsteinweg 55, 2333 CC, Leiden, The Netherlands

   cSUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park CA 94025, USA

   dDepartment of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA

6. Hua Guo Aachen Leiden Institute of Chemistry

   Leiden University · University of New Mexico · SLAC National Accelerator Laboratory · Fuzhou University

   Affiliation as printed

   Department of Chemistry and Chemical Biology, University of New Mexico d , Albuquerque, New Mexico 87131, USA

   aState Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, China

   bLeiden University, Leiden Institute of Chemistry, Einsteinweg 55, 2333 CC, Leiden, The Netherlands

   cSUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park CA 94025, USA