Quantum Chemical Study the Removal of Acetone by Using the Pristine and Si-doped C2N Monolayer

Silicon - Tập 15 - Trang 5105-5113 - 2023
Mustafa M. Kadhim1, Mohammed Abdul Hadi2, Safa K. Hachim3,4, Zainab Talib Abed5, Salah Ahmed Abdullaha6, Ahmed Mahdi Rheima7
1Department of Dentistry, Kut University College, Kut, Iraq
2Medical Laboratory Techniques Department, Al-Farahidi University, Baghdad, Iraq
3College of Technical Engineering, The Islamic University, Najaf, Iraq
4Medical Laboratory Techniques Department, Al-Turath University College, Baghdad, Iraq
5College of Pharmacy, The University of Mashreq, Baghdad, Iraq
6Optic Techniques Department, Al-Mustaqbal University College, Hilla, Iraq
7Department of Chemistry, College of Science, Mustansiriyah University, Baghdad, Iraq

Tóm tắt

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.

Tài liệu tham khảo

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