alexa Quantum Chemical Study of Hydrogen Evolution during Cobalt Electrodeposition
e-ISSN: 2319-9849

Research & Reviews: Journal of Chemistry
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Research Article

Quantum Chemical Study of Hydrogen Evolution during Cobalt Electrodeposition

Agnieszka Franczak1,2, Frédéric Bohr2*, Alexandra Levesque2 and Jean-Paul Chopart2

1Department of Materials Science and Engineering (MTM), KU Leuven, Kasteelpark Arenberg, Heverlee (Leuven), Belgium

2LISM EA 4695, Université de Reims Champagne-Ardenne, UFR Sciences et Naturelles, Moulin de la Housse, Reims Cedex2, France

*Corresponding Author:
Frédéric Bohr
LISM EA 4695, Université de Reims Champagne-Ardenne, UFR Sciences et Naturelles
Case No 18, Moulin de la Housse, BP 1039, 51687 Reims Cedex2, France
Tel: 0033 326 913 233
Fax: 0033 326 918 915
E-mail: frederic.bohr@univ-reims.fr

Received date: 04/12/2015; Accepted date: 19/12/2015; Published date: 22/12/2015

 

Abstract

The hydrogen evolution reaction (HER) occurs always as a secondary process during the cobalt electrochemical deposition in an aqueous solution. Thus, the pH at the electrode/electrolyte interface as well as kinetics and mechanism of cobalt electrodeposition can be modified. As a consequence, the growth of deposit may be strongly affected and the formation of porous structure can be obtained. Density Functional Theory (DFT) study has been used to resolve structural issue related to the insitu (electrochemical) X-ray diffraction (XRD) patterns of a well-defined Co electrode surface in aqueous sulphate acid solution. Fundamental concepts postulate that H and H+ cations were the most likely constituents in the compact layer. The adsorption of hydrogen at strained clean Co surfaces has been studied by calculations based on DFT. Both varieties of Co crystallographic structure: hexagonal closed-packed and face centered-cubic were considered, since they have appeared in the XRD results. The calculations were performed for four hkl planes of cubic-Co: (100), (110), (111) and (220) and four hkl planes of hexagonal-Co: (100), (110), (101) and (011). The quantum calculations distinguished more and less stable Co surfaces for the hydrogen adsorption. Considering Eads for each crystallographic plane the formation of Co structure formed during electrochemical processing is discussed.

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