First-principles study on α/β/γ-FeB6 monolayers as potential gas sensor for H2S and SO2

• Published in: Journal of molecular modeling 2023-10, Vol.29 (10), p.314-314, Article 314
• Main Authors: Wang, Chao, Zhang, Yuhang, Huang, Rongfang, Wei, Xueqian, Zhao, Xiaoxiao, Geng, Shiyi, Xue, Yuxin, Hou, Jianhua, Duan, Qian
• Format: Article
• Language: English
• Subjects: Adsorption; ambient temperature; Characterization and Evaluation of Materials; Charge density; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; computer software; Density functional theory; energy; First principles; Gas sensors; Gases; Hydrogen sulfide; Mathematical analysis; Molecular Medicine; Monolayers; Original Paper; Recovery time; Room temperature; Theoretical and Computational Chemistry; toxicity; Work functions
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-023-05713-2

Context The adsorptions of toxic gases SO 2 and H 2 S on 2D α/β/γ-FeB 6 monolayer were investigated using density functional theory calculations. To analyze the interaction between gas molecule H 2 S/SO 2 and α/β/γ-FeB 6 monolayer, we calculated adsorption energy, adsorption distance, Mullikan charge, charge density difference, band structure, the density of states, work function, and theoretical recovery time. The adsorption energies show that H 2 S/SO 2 is chemisorbed on α/β-FeB 6 while H 2 S/SO 2 is physiosorbed on γ-FeB 6 monolayer. As a result, γ-FeB 6 has a short recovery time for H 2 S (5.71×10 −8 s)/SO 2 (1.94×10 −5 s) due to modest adsorption. Therefore, γ-FeB6 may be a promising candidate for reusable H2S/SO2 sensors at room temperature. Although H2S is chemisorbed on α/β-FeB6, as the working temperature rises to 500 K, the recovery time of α/β-FeB6 for H2S can decrease to 1.13×10−1 s and 2.08×10−1 s, respectively, which are well within the detectable range. So, α/β-FeB6 monolayer also may be a good candidate for H2S gas sensor. Methods Calculations were performed at GGA-PBE/DNP level using the Dmol 3 module implemented in the Material Studio 2018 software package.