Cluster and band structure ab initio calculations on the adsorption of CO on acid sites of the TiO2(110) surface

Surface Science

Volumn 350, Issue 1-3, 1996, Pages 159-175

  Pacchionia, Gianfranco ^a   Ferrari, Anna Maria ^a   Bagus, Paul S ^b  

^a UNIVERSITY OF MILAN   (Italy)

^b IBM ALMADEN RESEARCH CENTER   (United States)

Author keywords

Ab initio quantum chemical methods and calculations; Carbon monoxide; Chemisorption; Single crystal surfaces; Titanium oxide; Vibrations of adsorbed molecules

Indexed keywords

ADSORPTION; BAND STRUCTURE; BINDING ENERGY; BOND STRENGTH (CHEMICAL); CALCULATIONS; CHARGE TRANSFER; ELECTROSTATICS; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; SINGLE CRYSTALS; SURFACES; TITANIUM OXIDES;

AD INITIO QUANTUM CHEMICAL METHODS; CLUSTER MODELS; ELECTROSTATIC STARK EFFECT; REPULSION;

CARBON MONOXIDE;

EID: 0030127730     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(95)01057-2     Document Type: Article

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