First principles modeling of water dissociation on Mg(0001) and development of a Mg surface Pourbaix diagram

Corrosion

Volumn 71, Issue 2, 2015, Pages 209-223

  Williams, Kristen S ^a   Labukas, Joseph P ^a   Rodriguez Santiago, Victor ^a,b   Andzelm, Jan W ^a  

^a U S ARMY RESEARCH LABORATORY   (United States)

^b NAVAL AIR SYSTEMS COMMAND   (United States)

Author keywords

Magnesium; Modeling; Potential pH diagram; Thermodynamics; Water

Indexed keywords

CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENTHALPY; GAS ADSORPTION; MAGNESIUM COMPOUNDS; MODELS; THERMODYNAMICS; WATER;

ELECTROCHEMICAL REACTIONS; FIRST PRINCIPLES MODELS; MG(0001) SURFACES; OXYGEN ADSORPTION; POTENTIAL-PH DIAGRAMS; REACTION ENTHALPIES; SUPERCELL APPROACH; WATER DISSOCIATION;

MAGNESIUM;

EID: 84924149674     PISSN: 00109312     EISSN: None     Source Type: Journal    
DOI: 10.5006/1322     Document Type: Article

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