期刊
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
卷 9, 期 6, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.jece.2021.106463
关键词
Adsorptive desulfurization; Hexagonal boron nitride; O-doping; Density functional theory; Doping stabilization energy; Adsorptive energy
资金
- National Natural Science Foundation of China [22078135, 21808092, 21978119]
- China Postdoctoral Science Foundation [2019M651742]
The study demonstrates that oxygen-doped boron nitride materials can enhance adsorptive desulfurization performance, with O-bri-B-N and OH-top-B doping models particularly contributing to the enhancement. Quantum chemical analysis reveals that the newly formed O···H-C hydrogen bond is a key factor in the enhancement mechanism.
Adsorptive desulfurization (ADS) by hexagonal boron nitride (h-BN) is a promising technology to remove the sulfur compounds from fuels. In the present work, the dibenzothiopehene (DBT) adsorption strength on the pristine and O-doped h-BN monolayer has been investigated by density functional theory (DFT) calculations. A series of monoatomic and diatomic doping forms at different positions and contents have been constructed. According to the calculational results, all the O-doping forms can enhance the ADS performance. Among them, it is found that O-bri-B-N and OH-top-B doping models mainly contribute to the enhancement of the ADS performance. Additionally, as the doping content increases, the ADS performance can also be enhanced. By employing quantum chemical analysis, the enhancement mechanism is ascribed to the newly formed O center dot center dot center dot H-C hydrogen bond, while the pi-pi interaction is still maintained. Therefore, we proposed that the O-doped boron nitride material can be applied to diesel adsorptive desulfurization.
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