Citation: Yuetan Su, Wenlang Li, Guiying Li, Zhimin Ao, Taicheng An. Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C₂N monolayer[J]. Chinese Journal of Catalysis, ;2019, 40(5): 664-672. doi: 10.1016/S1872-2067(18)63201-2 shu

Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C₂N monolayer

Guangzhou Key Laboratory of Environmental Catalysis and Pollution Control, School of Environmental Science and Engineering, Institute of Environmental Health and Pollution Control, Guangdong University of Technology, Guangzhou 510006, Guangdong, China

Received Date: 21 October 2018
Revised Date: 17 November 2018

Fund Project: This work was supported by the National Natural Science Foundation of China (21607029, 21777033 and 41373102), the Science and Technology Program of Guangdong Province (2017B020216003), the Science and Technology Program of Guangzhou City (201707010359), the Innovation Team Project of Guangdong Provincial Department of Education (2017KCXTD012), the "1000 Plan" for Young Professionals' Program of China, and the National Supercomputing Centre in Guangzhou.

Carbonyl compounds, in particular formaldehyde (HCHO), are among the most common indoor air pollutants that have been found to be toxic to humans. Thus, in this study, density functional theory (DFT) calculations are performed to study the adsorption properties of HCHO on pristine and Al-decorated C₂N monolayer. The results indicate that Al-decorated C₂N has a strong adsorption ability for HCHO molecules with an adsorption energy of -2.585 eV. Moreover, partial density of states (PDOS), Mulliken atomic charges, and electron density distributions are calculated to investigate the adsorption enhancement mechanism. The results show that the Al atom serves as a bridge to connect the adsorbed molecules and the C₂N monolayer, thus strengthening the adsorption. Furthermore, we study the adsorption of H₂O and O₂ with the possible generation of hydroxyl (·OH) and superoxide (O₂^·-) radicals, which are active for HCHO degradation; the results show that both molecules can also be strongly adsorbed on the Al-decorated C₂N surface. In particular, the dissociation of H₂O provides an excellent precondition for the generation of hydroxyl radicals. Our findings suggest that Al-decorated C₂N can be a promising material for the adsorption and subsequent catalytic degradation of HCHO molecules.
- C₂N,
- Density functional theory,
- Two-dimensional material,
- Formaldehyde,
- Adsorption,
- Catalytic degradation
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Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C2N monolayer

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通讯作者: 陈斌, bchen63@163.com

Density functional theory investigation of the enhanced adsorption mechanism and potential catalytic activity for formaldehyde degradation on Al-decorated C₂N monolayer