Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study

Journal of Computational Chemistry

Volumn 32, Issue 6, 2011, Pages 1101-1112

  Chang, Jee Gong ^a   Chen, Hsin Tsung ^a   Ju, Shin Pon ^b   Chang, Ching Sheng ^b   Weng, Meng Hsiung ^b  

^a NATIONAL CENTER FOR HIGH PERFORMANCE COMPUTING   (Taiwan)

^b NATIONAL SUN YAT SEN UNIVERSITY   (Taiwan)

Author keywords

adsorption; dissociation; first principles calculations; NH3; titanium dioxide

Indexed keywords

ADSORPTION ENERGIES; ANATASE SURFACES; CLEAN SURFACES; COMPUTATIONAL STUDIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES CALCULATIONS; GAIN INSIGHT; HYDROXYL GROUPS; HYDROXYLATED SURFACES; MONODENTATES; NH3; OH GROUP; POTENTIAL ENERGY PROFILES; TI ATOMS; TIO;

ADSORBATES; ATOMS; CALCULATIONS; CHEMICAL BONDS; DISSOCIATION; ELECTRONEGATIVITY; HYDROXYLATION; OXIDE MINERALS; TITANIUM; TITANIUM DIOXIDE;

ADSORPTION;

AMMONIA; TITANIUM; TITANIUM DIOXIDE;

ADSORPTION; ARTICLE; CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY;

ADSORPTION; AMMONIA; QUANTUM THEORY; SURFACE PROPERTIES; TITANIUM;

EID: 79952502446     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21690     Document Type: Article

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