Adsorption configurations and energetics of BCl x (x = 0-3) on TiO 2 anatase (101) and rutile (110) surfaces

Journal of Physical Chemistry A

Volumn 111, Issue 29, 2007, Pages 6746-6754

  Chang, Jee Gong ^a   Wang, Jenghan ^b   Lin, M C ^b,c  

^a NATIONAL CENTER FOR HIGH PERFORMANCE COMPUTING   (Taiwan)

^b EMORY UNIVERSITY   (United States)

^c NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATE FEATURE; BORON TRICHLORIDE; FIRST-PRINCIPLES CALCULATIONS; RUTILE SURFACES;

ADSORPTION; CRYSTAL STRUCTURE; DISSOCIATION; ELECTRON ENERGY LEVELS; POTENTIAL ENERGY SURFACES; TITANIUM OXIDES;

BORON COMPOUNDS;

EID: 34547676251     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0689363     Document Type: Article

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