Premium
An Unusual Exchange Mechanism in the Tafel Reaction on Pt(110)‐(1×1) Surfaces
Author(s) -
He ZhengDa,
Chen YanXia,
Juarez Fernanda,
Santos Elizabeth,
Schmickler Wolfgang
Publication year - 2019
Publication title -
chemelectrochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 59
ISSN - 2196-0216
DOI - 10.1002/celc.201900681
Subject(s) - tafel equation , exchange current density , adsorption , chemistry , hydrogen , density functional theory , hydrogen atom , recombination , reaction mechanism , monte carlo method , atom (system on chip) , computational chemistry , thermodynamics , chemical physics , catalysis , physics , electrochemistry , organic chemistry , biochemistry , alkyl , statistics , mathematics , electrode , computer science , gene , embedded system
Experiments suggest that on Pt(110) the Tafel reaction is the rate determining step in hydrogen evolution. We investigate the kinetics of this step on the unreconstructed surface by a combination of density functional theory and grand‐canonical Monte Carlo simulations. We identify two favorable reaction paths: The recombination of a hydrogen atom adsorbed on a bridge site with one adsorbed on top, and an exchange mechanism involving two hydrogen atoms adsorbed on top and one adsorbed on a bridge site. The latter results in a transfer coefficient of two in agreement with experiment, and seems to be the dominant step.