A density functional study on the sensing behavior of copper doped BC3 nanosheet toward COS gas

• Published in: Inorganic chemistry communications 2023-06, Vol.152, p.110689, Article 110689
• Main Authors: Kadhim, Mustafa M., Rheima, Ahmed Mahdi, Sabri, Zainab S., Al-Qargholi, Basim, Jaber, Asala Salam, Al-Jaafari, Firas Mohamed Dashoor, Al-Azzawi, Waleed, Hachim, Safa K., Zaidan, Doaa Talib, Taban, Taleeb Zedan
• Format: Article
• Language: English
• Subjects: Carbonyl sulfide; Density functional theory; Graphene-like boron carbide; Nano-sheet; Sensors
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2023.110689

[Display omitted] •Cu-doped BC3 nanosheet may be highly sensitive carbonyl sulfide gas sensor.•The carbonyl sulfide adsorption reduces the HOMO-LUMO energy gap of the Cu-doped BC3 from 2.52 to 1.52 eV (∼-39.7%).•A short recovery time of 13.3 s is found for the carbonyl sulfide desorption. We explored the adsorption of carbonyl sulfide (COS) on a pristine and a Cu-doped graphene-like boron carbide nano-sheet (PBCNS and DBCNS) via density functional theory computations. When COS approached the BCNS, its adsorption released an energy of 6.8 to 7.5 kcal/mol, which demonstrates the weak nature of the adsorption. Furthermore, there was no appreciable alteration in the electronic characteristics of the nano-sheet. Cu-doping enhances the performance of the BCNS, improving it reactivity and sensitivity towards COS. The calculations demonstrated the adsorption of COS caused a reduction in the energy of the HOMO-LUMO gap of the DBCNS from 2.52 to 1.52 eV (∼-39.7%), suggesting a rise in the electrical conductance of the nano-sheet. Thus, DBCNS was capable of generating signals when the COS molecules approached, showing the promising nature of this nano-sheet as a sensor. The recovery time for DBCNS was 13.3 s, which was short.