Abstract
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 TiO2 (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 TiO2 (001) surface via the interaction between the carbonyl group with Ti5c 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 Ti5c atom, but also the O2c 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 withi...
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