The role of carbon doped and non-noble metal decorated p-BN2 for the adsorption of H2S and SO2 gases

• Published in: Computational and theoretical chemistry 2024-12, Vol.1242, p.114943, Article 114943
• Main Authors: Jedidi, Abdesslem, Alzahrani, Yasir, Aziz, Saadullah G., Osman, Osman I., Elroby, Shaaban A., Hassan, Walid M.I., Soliman, Kamal A.
• Format: Article
• Language: English
• Subjects: Adsorption; DFT; Doped p-BN2; Pentagonal boron nitride
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114943

[Display omitted] •Pentagonal BN2 has been used as challenging material for gas sensor.•Pristine and carbon doped p-BN2 has been used for H2S and SO2 adsorption.•Decorated metal p-BN2 has been performed used single Fe and Ni and Co dimer.•Doped p-BN2 showed a physical adsorption whereas Decorated ones showed a chemisorption behavior.•DOS, PDOS, Bader analysis and charge transfer has been investigated. We used pentagonal boron nitride penta-BN2 (p-BN2) surface as a challenging material for the application as a gas sensor. The effect of applying a dopant on the surface was also studied, alongside the effect of decoration with a non-noble metal. Density Functional Theory (DFT) calculations were used to investigate the geometrical and electronic structures of the adsorbed H2S and SO2 gases on pristine (p-BN2) and doped carbon. They showed easy desorption processes from pristine surface and lead to high detection rates. This indicates that these surfaces are suitable for being used as sensors for H2S and SO2 gases. Additionally, pristine was decorated with nickel (Ni), iron (Fe), and cobalt (Co). The adsorption energies of the gases on the decorated metal pristine and their electronic properties were also performed. The results showed stronger adsorptions (chemisorption); that is, the charge transfers between the gas and the surface was considerably increased. These surfaces are, hence, more suitable for gases capture and removal by decomposition.