Open AccessElectron–Hole Pair Effects in Polyatomic Dissociative Chemisorption: Water on Ni(111)
Author(s) -
Bin Jiang,
M. Alducin,
Hua Guo
Publication year - 2016
Publication title -
the journal of physical chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.563
H-Index - 203
ISSN - 1948-7185
DOI - 10.1021/acs.jpclett.5b02737
Subject(s) - polyatomic ion , dissociation (chemistry) , chemisorption , molecular dynamics , chemical physics , chemistry , molecule , atomic physics , dissociative , ion , metal , electron , molecular physics , computational chemistry , physics , adsorption , quantum mechanics , medicine , organic chemistry , pharmacology
The influence of electron-hole pairs in dissociative chemisorption of a polyatomic molecule (water) on metal surfaces is assessed for the first time using a friction approach. The atomic local density dependent friction coefficients computed based on a free electron gas embedding model are employed in classical molecular dynamics simulations of the water dissociation dynamics on rigid Ni(111) using a recently developed nine dimensional interaction potential energy surface for the system. The results indicate that nonadiabatic effects are relatively small and they do not qualitatively alter the mode specificity in the dissociation.