An ONIOM and DFT study of water and ammonia adsorption on anatase TiO 2 (001) cluster

International Journal of Quantum Chemistry

Volumn 111, Issue 9, 2011, Pages 2149-2159

  Erdogan, Rezan ^a   Onal, Isik ^a  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

ammonia adsorption; anatase; DFT; ONIOM; water

Indexed keywords

ADSORBED WATER; ADSORPTION ENERGIES; AMMONIA ADSORPTION; AMMONIA MOLECULES; ANATASE; ANATASE TIO; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; DFT CALCULATION; DFT STUDY; EXPERIMENTAL STUDIES; MOLECULAR ADSORPTION; ONIOM; OPTIMIZED GEOMETRIES; RELATIVE ENERGIES; THERMODYNAMICAL PROPERTIES; VIBRATION FREQUENCY; WATER MOLECULE;

AMMONIA; DENSITY FUNCTIONAL THEORY; DISSOCIATION; MOLECULES; TITANIUM DIOXIDE;

GAS ADSORPTION;

EID: 79955390947     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22501     Document Type: Article

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