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Computer simulation study of the defect chemistry of rutile TiO2

✍ Scribed by D.C. Sayle; C.R.A. Catlow; M.A. Perrin; P. Nortier


Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
629 KB
Volume
56
Category
Article
ISSN
0022-3697

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## Abstract We report a systematic investigation of the effects of different surface and subsurface point defects on the adsorption of formaldehyde on rutile TiO~2~(110) surfaces using density functional theory (DFT). All point defects investigatedβ€”including surface bridging oxygen vacancies, titan