Selective sensing of NH3 and NO2 on WSe2 monolayers based on defect concentration regulation†

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Jinghao Zhang, Yunfan Zhang, FengHui Tian, Luxiao Sun, Xiaodong Zhang, Aiping Fu and Mingwei Tian
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Abstract

Defect engineering is an important method to control material properties. In this paper, large-scale sampling density functional theory (DFT) was used to investigate the adsorption and sensing behavior of NH3 and NO2 on a WSe2 monolayer, with a focus on the effect of selenium vacancy concentration. The results demonstrate that selectivity is inhibited on a perfect monolayer due to the similar adsorption energy of the two gases, NH3 and NO2, while selectivity can be obtained for both of them under different selenium vacancy concentrations (NH3 about 2–5.6%, NO2 about >8.3%). It is believed that the good match between the unique surface structure of the double-color (double-charged) wave wheel disk-like structure of the WSe2 monolayer and the molecular structure of both of the two representative molecules, NH3 and NO2, contributes dominantly to the unusual performance. The results demonstrate that one kind of material–WSe2 monolayer-can perform selective sensing of both NH3 and NO2, respectively, using only defect adjustment. It is particularly important to acquire the selectivity to NH3 in the mixture of NO2 and NH3. It also provides opportunities for understanding materials and patterned catalyst design.

Abstract Image

基于缺陷浓度调节的WSe2单层膜NH3和NO2选择性传感
缺陷工程是控制材料性能的重要手段。本文采用大规模采样密度泛函理论(DFT)研究了NH3和NO2在WSe2单层上的吸附和传感行为,重点研究了硒空位浓度的影响。结果表明,由于NH3和NO2两种气体的紧密吸附能,在完美单层上的选择性受到抑制。而在不同的硒空位浓度下(NH3约为2~5.6%,NO2约为>;8.3%)。我们认为,WSe2单层的双色(双荷电)波轮盘状结构的独特表面结构与NH3和NO2两种代表性分子的分子结构的良好匹配是WSe2具有不同寻常性能的主要原因。结果表明,一种WSe2单层材料仅通过缺陷调节即可分别对NH3和NO2进行选择性传感。特别是在NO2和NH3的混合物中,对NH3的选择性是非常宝贵的。它也为材料理解和催化剂设计提供了机会。
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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