1 research outputs found
Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO<sub>2</sub> (001) Surface: A DFT Investigation
The
carbonyl-containing compounds (CCs) are typical volatile organic
compounds (VOCs) and ubiquitously present in the environment. Therefore,
the adsorption structures and properties of typical CCs on the anatase
TiO<sub>2</sub> (001) surface were investigated systematically with
density functional theory (DFT) to understand their further catalytic
degradation mechanisms. The adsorption mechanisms show that three
selected typical CCs, acetaldehyde, acetone, and methyl acetate, can
easily be trapped on the anatase TiO<sub>2</sub> (001) surface via
the interaction between the carbonyl group with Ti<sub>5c</sub> sites
of catalyst surface. Especially for acetaldehyde with the bare carbonyl
group and the strongest adsorption energy, it is the most stable on
the surface, because the bare carbonyl group can interact with not
only the Ti<sub>5c</sub> atom, but also the O<sub>2c</sub> atom of
the surface. The substituent effect of different CCs has less impact
on its adsorption models in this studied system and the bare carbonyl
group is the key functional group within studied CCs. The Ti<sub>5c</sub> atoms of anatase TiO<sub>2</sub> (001) surface are active sites
to trap CCs. Our theoretical results are expected to provide insight
into the adsorption mechanisms of these carbonyl-containing VOCs on
TiO<sub>2</sub> catalyst and also to help understand the further catalytic
degradation mechanisms of air pollutants at the molecular level