Article ID Journal Published Year Pages File Type
5423098 Surface Science 2012 10 Pages PDF
Abstract
► Para-nitrophenol adsorbs molecularly to anatase TiO2 (100) surface. ► The substituted groups play significant role in adsorption process. ► The adsorption energy is varied due to the geometry of the adsorbed molecule. ► The bridged perpendicular adsorption conformer prevails. ► Reactivity of the ring positions toward
- OH oxidation is varied upon adsorption.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Molecular modeling of the adsorption and initial photocatalytic oxidation step for para-nitrophenol on nano-sized TiO2 surface
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