Water adsorption on the reconstructed (001) chalcopyrite surfaces

Journal of Physical Chemistry C

Volumn 115, Issue 21, 2011, Pages 10709-10717

  De Lima, Guilherme Ferreira ^a   De Oliveira, Cláudio ^a   De Abreu, Heitor Avelino ^a   Duarte, Hélio Anderson ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION SITE; BASIS SETS; DENSITY-FUNCTIONAL CALCULATIONS; DISSOCIATIVE MECHANISMS; HYDROPHOBIC CHARACTER; IRON ATOMS; METAL ATOMS; PERIODIC BOUNDARY CONDITIONS; PSEUDOPOTENTIALS; STRUCTURAL PARAMETER; SULFUR ATOMS; WATER ADSORPTION; WATER MOLECULE;

ADSORPTION; ATOMS; BOND LENGTH; COPPER COMPOUNDS; DIMERS; DISSOCIATION; HYDROGEN; HYDROGEN BONDS; METALS; MOLECULES; QUANTUM CHEMISTRY; SULFUR;

DEWATERING;

EID: 79957844608     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp201106e     Document Type: Article

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