The effect of double-doped (B, N) on graphene’s N2O4 gas adsorption performance: an ab initio study

• Published in: Adsorption : journal of the International Adsorption Society 2025, Vol.31 (1), Article 23
• Main Authors: Shihab, Fatin Hasnat, Talha, Abu, Ahmed, Mohammad Tanvir, Al Roman, Abdullah, Hasan, Md Mehade, Roy, Debashis
• Format: Article
• Language: English
• Subjects: Adsorbents; Adsorption; Boron; Chemistry; Chemistry and Materials Science; Density functional theory; Engineering Thermodynamics; Gases; Graphene; Heat and Mass Transfer; Industrial Chemistry/Chemical Engineering; Nanosheets; Nitrogen tetroxide; Optical properties; Structural analysis; Surfaces and Interfaces; Thin Films
• ISSN: 0929-5607; 1572-8757
• DOI: 10.1007/s10450-024-00578-0

In the modern era, there is a pressing need to develop potential gas adsorbents to reduce the toxic gases produced by modern technology in the environment. In this project, we have investigated 2D graphene and double-doped (B, N) nanosheets for adsorption of N 2 O 4 gas. We used density functional theory calculations to examine how N 2 O 4 gas interacts with pure graphene, doubly boron, nitrogen, and boron-nitrogen-doped graphene sheets. We study the geometrical structure changes, cohesive energy, electronic property, and optical property to assess the stability of the sheets and complex structures, as well as their adsorption ability. Upon analyzing the adsorption energy, we observe an increase in adsorption energies for all the doped nanosheets undergoing N 2 O 4 gas adsorption. The band structure analysis reveals a change in the band gap due to doping and gas adsorption, suggesting an interaction between the gas and the nanosheets. The optical properties analysis primarily reveals the highest values in the X-ray region; however, the analysis of the change in intensity peaks and shifting in the UV region for all structures confirms the interaction between the N 2 O 4 gas and the adsorbent.