The Journal of Physical Chemistry C《The Adsorption Mechanisms of Typical Carbonyl-Containing Volatile Organic Compounds on Anatase TiO2(001) Surface: A DFTInvestigation》

Abstract:The carbonyl-containing compounds (CCs) are typical volatile organic compounds (VOCs) and ubiquitously present in the environment. Hence, the adsorption mechanisms of typical CCs on anatase TiO2(001) surface were investigated systematically usingdensity functional theory (DFT). The adsorption mechanisms show that three typical CCs, acetaldehyde, acetone and methylacetate, areeasily trapped on the anatase TiO2(001) surface via the interaction between carbonyl group with Ti5csites of catalyst surface. Especially for acetaldehyde,because the bare carbonyl group interacts with both Ti5catom and O2catom of the surface, it hasthe strongest adsorption energy, leading to be trapped stably by catalytic surface. The substituent effect of different CCs has less impact on its adsorption models in thesestudied systems, and the bare carbonyl group is the key functional group. Our theoretical results are expected to provide insight into the adsorption mechanisms of CCs on TiO2catalyst and to help understand the further catalytic degradation mechanisms of air pollutants at the molecular level.

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http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b02964