Quantum Chemical Study the Removal of Acetone by Using the Pristine and Si-doped C2N Monolayer
Source abstract
Abstract
A category of air pollutants named volatile organic compounds (VOCs), with a serious impact on environment, are a threat to human health. A promising technology for utilizing, separating, and enriching VOCs is adsorption. In present research, density functional theory computations have been applied to study adsorption attributes of volatile organic compounds over C2N monolayer and its Si-doped complex owing to porous structure and huge specific surface of recently-reported holey 2D C2N. Despite weak adsorption energy, acetone is adsorbable over pristine C2N monolayers with strong chemical bonds improving adsorption ability. Particularly for acetone, the most optimum adsorption capacity over surface of Si-doped C2N with Eads of − 2.07 eV, is about 4 times higher than pristine C2N. In addition, after acetone adsorption the band gap of Si@C2N was reduce to 1.39 eV. The charge transfer analysis show that during to interaction of acetone and Si@C2N -0.635 e was transfer form gas to monolayer. Moreover, results of electronic distribution and density of states analysis reveal that doping Si can reinforce interactions between acetone molecule and C2N monolayer by acting as a bridge to connect them, which can remarkably improve adsorption capacity. Hence, Si-doped C2N monolayer will be an appropriate adsorbent for utilizing and enriching VOCs.
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Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Graphene research and applications · 2D Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (78)
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