Ab initio simulation of changes in geometry, electronic structure, and Gibbs free energy caused by dehydration of hydrotalcites containing Cl - and CO32- counteranions

Journal of Physical Chemistry B

Volumn 115, Issue 13, 2011, Pages 3531-3537

  Costa, Deyse G ^a   Rocha, Alexandre B ^b   Souza, Wladmir F ^c   Chiaro, Sandra Shirley X ^c   Leitão, Alexandre A ^a  

^a FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

^b FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^c PETROBRAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; CALCULATIONS; CARRIER CONCENTRATION; DEHYDRATION; DENSITY FUNCTIONAL THEORY; DEWATERING; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; HYDROGEN BONDS; LITHIUM COMPOUNDS; MOLECULES; NEGATIVE IONS; THERMODYNAMIC STABILITY; ZINC;

AB INITIO SIMULATIONS; AB INITIO STUDY; ABSOLUTE VALUES; ADJACENT LAYERS; AL HYDROTALCITE; CARBONATE IONS; CHLORIDE IONS; COMPOUND STRUCTURES; COUNTER ANIONS; COUNTERIONS; DEHYDRATION PROCESS; ELECTRON DENSITIES; EXPERIMENTAL DATA; HYDROTALCITE-LIKE COMPOUND; HYDROTALCITES; INTERCALATED WATER; INTERLAYER INTERACTIONS; INTERLAYER REGIONS; INTERLAYER SPACES; LAYERED DOUBLE HYDROXIDES; OH GROUP; STRONG INTERACTION; THERMAL STABILITY; WATER MOLECULE;

CHLORINE COMPOUNDS;

EID: 79953278353     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp110668s     Document Type: Article

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