Adsorption behaviors of organic molecules on Nb/Zr–modified bismuthene: A first–principles study

Abstract

In this work, the geometric and electronic properties of the adsorption of volatile organic molecules (VOCs) such as CH2O, C2H4O, C2H6O on bismuthene monolayer with transition metal (TM = Nb, Zr) atoms adsorbed are investigated by using first–principles methods, aiming to explore the potential applications of TM–modified bismuthene monolayer in the field of organic molecular gas sensors. In contrast to the adsorption of organic molecules on Zr–bismuthene, Nb–bismuthene appears the chemisorption with multiple organic molecules, and it can be found that Nb–bismuthene could stably adsorb target molecules and exhibit outstanding charge transfer. The longer desorption time of organic molecules on Nb–bismuthene and the higher organic molecular adsorption capacity of the substrate at most temperatures, which suggests that Nb–bismuthene is suitable as a disposable sorbent for organic molecules, providing a viable direction for the application of Nb–bismuthene monolayer as a sensitive material for the removal of organic molecules.