First principles study of transition metal (TM = Sc, Ti, V, Cr, Mn) doped penta-BAs5 monolayer for adsorption of CO, NH3, NO, SO2

IF 5.9 3区材料科学 Q2 CHEMISTRY, PHYSICAL

FlatChem Pub Date : 2024-05-09 DOI:10.1016/j.flatc.2024.100668

Kexin Wang , Yanqing Shen , Lingling Lv , Xianghui Meng , Xiangqian Jiang , Long Pang , Peng E , Zhongxiang Zhou

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Abstract

In this paper, the adsorption capacity of intrinsic penta-BAs₅ monolayer on CO, NH₃, NO, SO₂ and the effect of transition metal doping on gas sensing characteristics are systematically studied by first-principles calculations. Adsorption energy, recovery time, band structure, charge transfer and density of states (DOS) are investigated. The electronic properties and sensing mechanisms under different adsorption systems are expounded. The results showed that the intrinsic penta-BAs₅ monolayer had the strongest adsorption capacity for NO and weak sensitivity to CO, NH₃ and SO₂, which shown strong gas selectivity. Moreover, the recovery time of NO at 380 k was 3.93 s, which was more inclined to be desorption at high temperature. In addition, Sc and Ti doping could selectively improve the adsorption capacity of the intrinsic penta-BAs₅ monolayer. The charge transfer of SO₂-Sc-BAs₅ and CO-Ti-BAs₅ were increased by 6.78 and 10.33 times compared with those before doping. The band structure and DOS show that Ti atom and CO have orbital hybridization, which improved the interaction between gases and penta-BAs₅. Therefore, intrinsic penta-BAs₅, Sc-BAs₅ and Ti-BAs₅ are suitable for gas sensing and toxic gas monitoring, and have broad application prospects.

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过渡金属（TM = Sc、Ti、V、Cr、Mn）掺杂五-BAs5 单层吸附 CO、NH3、NO、SO2 的第一性原理研究

本文通过第一原理计算系统地研究了本征五-BAs5单层对CO、NH3、NO、SO2的吸附能力以及过渡金属掺杂对气体传感特性的影响。研究了吸附能、恢复时间、能带结构、电荷转移和态密度（DOS）。阐述了不同吸附体系下的电子特性和传感机制。结果表明，本征 penta-BAs5 单层对 NO 的吸附能力最强，而对 CO、NH3 和 SO2 的敏感性较弱，表现出较强的气体选择性。此外，NO 在 380 k 时的恢复时间为 3.93 s，更倾向于在高温下脱附。此外，掺杂 Sc 和 Ti 能选择性地提高本征五-BAs5 单层的吸附能力。与掺杂前相比，SO2-Sc-BAs5 和 CO-Ti-BAs5 的电荷转移分别增加了 6.78 倍和 10.33 倍。能带结构和 DOS 显示，Ti 原子与 CO 存在轨道杂化，从而改善了气体与 penta-BAs5 之间的相互作用。因此，本征 penta-BAs5、Sc-BAs5 和 Ti-BAs5 适用于气体传感和有毒气体监测，具有广阔的应用前景。

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来源期刊

FlatChem Multiple-

CiteScore

8.40

自引率

6.50%

发文量

104

审稿时长

26 days

期刊介绍： FlatChem - Chemistry of Flat Materials, a new voice in the community, publishes original and significant, cutting-edge research related to the chemistry of graphene and related 2D & layered materials. The overall aim of the journal is to combine the chemistry and applications of these materials, where the submission of communications, full papers, and concepts should contain chemistry in a materials context, which can be both experimental and/or theoretical. In addition to original research articles, FlatChem also offers reviews, minireviews, highlights and perspectives on the future of this research area with the scientific leaders in fields related to Flat Materials. Topics of interest include, but are not limited to, the following: -Design, synthesis, applications and investigation of graphene, graphene related materials and other 2D & layered materials (for example Silicene, Germanene, Phosphorene, MXenes, Boron nitride, Transition metal dichalcogenides) -Characterization of these materials using all forms of spectroscopy and microscopy techniques -Chemical modification or functionalization and dispersion of these materials, as well as interactions with other materials -Exploring the surface chemistry of these materials for applications in: Sensors or detectors in electrochemical/Lab on a Chip devices, Composite materials, Membranes, Environment technology, Catalysis for energy storage and conversion (for example fuel cells, supercapacitors, batteries, hydrogen storage), Biomedical technology (drug delivery, biosensing, bioimaging)