E ISSN: 2583-049X

International Journal of Advanced Multidisciplinary Research and Studies

Volume 3, Issue 1, 2023

A DFT study of the effects of gas molecular adsorption on the electronic properties of monolayer B9C9

Author(s): Tamadhur Alaa Hussein, Abbas H Abo Nasria


To investigate the sensitive properties of tiny poisonous gas molecules NO, CO, SO and HCN on monolayer a boron carbon, the B3LYP functional and 6-311G (d,p) basis -set computations were used. These are the gases have a significant environmental impact. Using charge transfer, adsorbent energy, adsorbent distance, and characteristics, the optimal adsorption point was determined among three adsorption sites. These gas molecules HCN, NO, CO, and SO are chemically adsorbed on a boron carbon monolayer, according to the adsorption electron localization- function and energy results. the results also show that there is a significant amount of electron transport in between B9C9 monolayer and CO gas after adsorption. This suggests that boron carbon monolayers are more susceptible to CO, NO, SO, and HCN adsorption than pristine and doped graphene. Besides that, the energy band gap and work function of a boron carbon monolayer are modified to varying degrees through small gas molecule adsorption. Our study would provide theories direction for useful applications.

Keywords: B9C9 Monolayer, Gas Adsorption, DFT, HOMO, LUMO

Pages: 229-233

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