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

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.