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

Autor:	Fenfei Wei, Egidius W. F. Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, Hua Guo
Rok vydání:	2021
Předmět:	Physical and Theoretical Chemistry
Zdroj:	Chinese Journal of Chemical Physics. 34:883-895
ISSN:	2327-2244 1674-0068
DOI:	10.1063/1674-0068/cjcp2110207
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7b65f0bc4e2762b464fe3e831a42fa99 https://doi.org/10.1063/1674-0068/cjcp2110207 Zobrazit plný text záznamu