Journal
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
Volume 9, Issue 5, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.jece.2021.105886
Keywords
Halogen-doping; Hexagonal boron nitride; Adsorptive desulfurization; Density functional theory
Categories
Funding
- National Natural Science Foundation of China [22078135, 21808092, 201978119]
- China Postdoctoral Science Foundation [2019M651742, 2020M671365]
- Science and Technology Project of Southwest Guizhou Autonomous Prefecture [2019-2-51]
- Youth Growth Project of GuiZhou Provincial Educational Department [KY [2019] 220]
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Heteroatom doping is an effective strategy to improve adsorbents' performance. A comparative study of halogen-doped hexagonal boron nitride materials using DFT and quantum analytic methods shows that the doping stability is related to specific sites with edge_B being the most stable. Higher content of halogen-doped h-BN also leads to improved desulfurization performance due to additional X...H-C hydrogen bonding interactions while maintaining pi-pi interactions.
Heteroatom doping is an effective strategy to improve the performance of adsorbents. Here, a comparative study of halogen-doped (X=(sic)Cl, Br, I) hexagonal boron nitride (h-BN) materials has been systematically performed by density functional theory (DFT) and quantum analytic methods. There are four possible doped sites for h-BN, such as edge_B, edge_N, B vacancy (Bv) and N vacancy (N-v). DFT results show that the doping stability for these sites are as follows: edge_B > edge_N > N-v > Bv. Moreover, higher content of halogen-doped h-BN have also been considered. For the adsorptive desulfurization performance, the adsorption strength of dibenzothiophene (DBT) is estimated on all halogen-doped h-BN materials. Results show that all of the halogen-doped h-BN materials possess higher adsorptive desulfurization performance. Quantum analytic methods prove that the higher adsorptive desulfurization performance originates from the additional X...H-C hydrogen bonding interaction while the pi-pi interaction is maintained.
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