Document Detail

Early stages of water/hydroxyl phase generation at transition metal surfaces - synergetic adsorption and O-H bond dissociation assistance.
MedLine Citation:
PMID:  23052096     Owner:  NLM     Status:  Publisher    
The dissociation of water is a key elementary step in many processes. From density functional theory, we show on several transition metal surfaces (Ru, Co, Rh, Ir, Ni, Pd and Pt) that water prefers to chemisorb as a H-bonded dimer, one molecule being chemisorbed by the O atom, but the second one developing only a weak interaction with the surface. Counterintuitively, the molecule in the dimer that shows the smallest activation energy for O-H dissociation is the one interacting weakly with the surface. The H-bonded dimer provides a clear synergy for its chemisorption and assists the dissociation of the H-bond acceptor water molecule. Two different classes of O-H activation pathways are clearly identified with a linear activation energy-reaction energy relationship, of Brønstedt-Evans-Polanyi type.
Carine Michel; Florian Göltl; Philippe Sautet
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-10
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-11     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Université de Lyon, CNRS, Institut de Chimie de Lyon, Ecole normale, supérieure de Lyon, 15 Parvis Descartes, BP7000, F-69342 Lyon Cedex 07, France.
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