Kust-I: a high-performance two-dimensional graphene-based material for seawater desalination†
a
Ju
Rong,
*a
Abstract
Global freshwater shortage has become one of the essential issues and many countries are suffering increasing pressure on their environment. Recently, a large-area graphene nanomesh with microsize pores of 0.45–0.55 nm has been found to achieve a nearly 100% desalination efficacy; however, the development of nanoporous structures with excellent cycling, mechanical and electrical properties remains challenging. Based on density-functional theory, a high-performance stable two-dimensional graphene-based material (Kust-I) with a nanometer pore size of 0.45 nm is cleverly constructed with decagonal, hexagonal, and pentagonal carbon rings. First-principles and classical molecular dynamics simulation results indicate that ten-membered and pentagon rings act in parallel in Kust-I to provide sufficient salt-ion selective adsorption sites and the electron concentration and desalination effect of this material is satisfactory. The mechanical and electronic property results further suggest that the periodic pore structure and electron distribution can effectively overcome the stress concentrations, improve the service life, and produce a self-cleaning effect that facilitates recycling. A potentially facile Kust-I synthesis route was proposed. These findings show the material's tremendous potential in addressing the significant challenge of achieving mechanical stability, long service life, ease of recycling, and large-scale application of current two-dimensional carbon materials.
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