Understanding the water permeability and Cu2+ removal capability of two-dimensional nanoporous boron nitride
[Display omitted] •The h-BN nanosheet removed hazardous Cu2+ from industrial wastewater.•The potential barrier of membrane and Cu2+ was beneficial to the separation of Cu2+.•The second hydration radius of Cu2+ was calculated to explain the transport of Cu2+.•The energy consumption of h-BN removing C...
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Published in | Computational materials science Vol. 184; p. 109923 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
01.11.2020
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Subjects | |
Online Access | Get full text |
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Summary: | [Display omitted]
•The h-BN nanosheet removed hazardous Cu2+ from industrial wastewater.•The potential barrier of membrane and Cu2+ was beneficial to the separation of Cu2+.•The second hydration radius of Cu2+ was calculated to explain the transport of Cu2+.•The energy consumption of h-BN removing Cu2+ was low.
The discharge of Cu2+ from industrial wastewater to nature will pose a serious threat to human health. In order to separate Cu2+ from sewage, the copper removal process with hexagonal boron nitride (h-BN) membrane is studied using molecular dynamics simulations. The relationship between water flux and pore size, pore chemistry and external pressure is analyzed in detail, and the filtration mechanism of Cu2+ is also discussed. The results show that water flux is proportional to the pore size and external pressure. The water flux across the membrane with N-edged pore is larger. There is a potential barrier for Cu2+ with the membrane of B-edged pore, which is beneficial to the separation of Cu2+. When the radius of the pore is smaller than the second hydration radius of Cu2+, Cu2+ removal capability is better. In particular, nanoporous h-BN membrane with B5 pores has several orders of magnitude higher water permeability and 1–2 orders of magnitude lower energy consumption than traditional reverse osmosis membranes. Overall, this work has a guiding role in the liquid phase separation of heavy metal ions. |
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ISSN: | 0927-0256 1879-0801 |
DOI: | 10.1016/j.commatsci.2020.109923 |