Sensing properties of acetone gas on the two-dimensional orthorhombic diboron dinitride sheet: A DFT investigation

• Published in: Computational and theoretical chemistry 2022-12, Vol.1218, p.113935, Article 113935
• Main Authors: Kadhim, Mustafa M., Kadhim Mahmood, Rusul, Ali, Neuran, Sabri Abbas, Zainab, Hachim, Safa K., Abdullaha, Sallal A.H., Mahdi Rheima, Ahmed
• Format: Article
• Language: English
• Subjects: Acetone; Adsorption; Conductivity; o-B2N2 monolayer; Sensor response
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2022.113935

[Display omitted] •DFT is employed for investigating how the acetone (ACT) molecule is adsorbed on the o-B2N2 monolayer.•A relationship is established between the sensor response (R) and its Eg.•ACT interacts strongly with the o-B2N2ML with the energy of adsorption of −17.82 kcal/mol.•The sensor recovery time is 428 s, which is similar to the experimental value. In recent years, the removal of various organic solvents from different mediums, particularly through nano-structured materials, has an important place in various industries, for example in producing novel versatile nano-adsorbents. Within this work, dispersion-corrected DFT is employed for investigating how the acetone (ACT) molecule is adsorbed on the o-B2N2 monolayer (o-B2N2ML) because computational methods have been considered as powerful tools to explore molecular systems at the atomic level and to explore the nature of interactions. Here, by investigating charge transports, density of states, electronic/energy properties, and orbitals, the experimental observations are inspected at the molecular level. A relationship is established between the sensor response (R) and its Eg (the energy gap between the HOMO and the LUMO). ACT interacts strongly with the o-B2N2ML with the energy of adsorption of −17.82 kcal/mol. The adsorption of ACT on o-B2N2ML is a strong physical adsorption. After ACT is adsorbed, there is an increase in the conductivity of these systems, which makes the application of o-B2N2ML as an electrical gas sensor possible. The sensor recovery time is 428 s, which is similar to the experimental value.