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

• Published in: SILICON Vol. 15; no. 12; pp. 5105 - 5113
• Main Authors: Kadhim, Mustafa M., Hadi, Mohammed Abdul, Hachim, Safa K., Abed, Zainab Talib, Abdullaha, Salah Ahmed, Rheima, Ahmed Mahdi
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01-08-2023; Springer Nature B.V
• Subjects: Acetone; Adsorption; Bonding strength; Charge transfer; Chemical bonds; Chemistry; Chemistry and Materials Science; Density functional theory; Environmental Chemistry; Inorganic Chemistry; Lasers; Materials Science; Monolayers; Optical Devices; Optics; Original Paper; Photonics; Polymer Sciences; Quantum chemistry; Silicon; Surface chemistry; VOCs; Volatile organic compounds; Volatile organic compounds; N monolayers; Adsorption capacity; Adsorption energy; C; Acetone
• ISSN: 1876-990X; 1876-9918
• DOI: 10.1007/s12633-023-02382-x

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 C
2
N monolayer and its Si-doped complex owing to porous structure and huge specific surface of recently-reported holey 2D C
2
N. Despite weak adsorption energy, acetone is adsorbable over pristine C
2
N monolayers with strong chemical bonds improving adsorption ability. Particularly for acetone, the most optimum adsorption capacity over surface of Si-doped C
2
N with E
ads
of − 2.07 eV, is about 4 times higher than pristine C
2
N. In addition, after acetone adsorption the band gap of Si@C
2
N was reduce to 1.39 eV. The charge transfer analysis show that during to interaction of acetone and Si@C
2
N -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 C
2
N monolayer by acting as a bridge to connect them, which can remarkably improve adsorption capacity. Hence, Si-doped C
2
N monolayer will be an appropriate adsorbent for utilizing and enriching VOCs.