Document Detail

Ab initio study of the electrochemical H(2)SO(4)/Pt(111) interface.
MedLine Citation:
PMID:  23211836     Owner:  NLM     Status:  Publisher    
The co-adsorption of H(3)O(+) and/or H(2)O on SO(4)(2-)/Pt(111) has been studied on the basis of DFT calculations. Several combinations of co-adsorbates have been considered in order to determine the most stable configuration. We find an adlayer of H(3)O(+) coadsorbed with SO(4)(2-)/Pt(111) having either none or one additional H(2)O molecule. When including the effects of an external electrode potential the nature of the adlayer is modified. This is also reflected in the behavior of the electrostatic potential normal to the surface, which should be directly comparable to future distance tunneling spectroscopy measurements.
Aleix Comas-Vives; Jochen Bandlow; Timo Jacob
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-12-4
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-5     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:  -    
Institute of Electrochemistry, Ulm University, Albert-Einstein-Allee 47, 89069 Ulm, Germany.
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