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

被引:1
作者
Wang, Yanwen [1 ]
Luo, Haoxin [1 ]
Mao, Jun [1 ]
Xue, Ruixing [1 ]
Xiao, Jianrong [1 ]
Dai, Xueqiong [1 ]
Wang, Zhiyong [1 ]
机构
[1] Guilin Univ Technol, Coll Sci, Guilin 541008, Peoples R China
关键词
Bismuthene monolayers; First-principles; Organic molecules; Transition metal adsorption; AB-INITIO; CHEMICAL SENSORS; GAS SENSORS; GRAPHENE; NO2; MONOLAYER; METHANOL;
D O I
10.1016/j.physb.2024.415685
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
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.
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页数:10
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