The adsorption of small molecules on the TiO2 anatase (101) surface by first-principles molecular dynamics

Surface Science

Volumn 402-404, Issue , 1998, Pages 219-222

  Selloni, A ^a,b   Vittadini, A ^c   Gratzel M ^b  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b EPFL   (Switzerland)

^c CNR   (Italy)

Author keywords

Chemisorption; Density functional calculations; Hydrogen iodide; Hydrogen sulfide; Low index single crystal surfaces; Models of surface chemical reactions; Titanium oxide; Water

Indexed keywords

ADSORPTION; CHEMISORPTION; CRYSTAL ORIENTATION; DISSOCIATION; ELECTRONIC DENSITY OF STATES; HYDROGEN BONDS; HYDROGEN SULFIDE; MOLECULAR DYNAMICS; RELAXATION PROCESSES; SINGLE CRYSTALS; SURFACE PHENOMENA; WATER;

DENSITY FUNCTIONAL THEORY (DFT); HYDROGEN IODIDE; LOW INDEX SINGLE CRYSTALS;

TITANIUM DIOXIDE;

EID: 0031622173     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(97)01066-2     Document Type: Article

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