Do H-bond features of silica surfaces affect the H 2O and NH 3 adsorption? Insights from periodic B3LYP calculations

Journal of Physical Chemistry A

Volumn 115, Issue 41, 2011, Pages 11221-11228

  Musso, Federico ^a,b   Ugliengo, Piero ^b   Sodupe, Mariona ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b UNIVERSITY OF TURIN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATE INTERACTIONS; ADSORPTION PROPERTIES; B3LYP CALCULATIONS; BASIS SET SUPERPOSITION ERRORS; BASIS SETS; CRISTOBALITES; CRYSTALLINE SILICA; CRYSTALLOGRAPHIC PLANE; ENERGY COST; H-BONDS; INTERACTION ENERGIES; KEYPOINTS; SILICA POLYMORPHS; SILICA SURFACE; SIMPLE METHOD; SURFACE DEFORMATION; TERMINAL GROUPS;

ADSORBATES; CRYSTALLINE MATERIALS; HYDROXYLATION; QUARTZ; SILICATE MINERALS;

ADSORPTION;

AMMONIA; SILICON DIOXIDE; WATER;

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

ADSORPTION; AMMONIA; HYDROGEN BONDING; QUANTUM THEORY; SILICON DIOXIDE; SURFACE PROPERTIES; WATER;

EID: 80054680521     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp203988j     Document Type: Article

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