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- W2896573766 endingPage "851" @default.
- W2896573766 startingPage "851" @default.
- W2896573766 abstract "Two-dimensional (2D) nanomaterials have attracted a large amount of attention regarding gas sensing applications, because of their high surface-to-volume ratio and unique chemical or physical gas adsorption capabilities. As an important research method, theoretical calculations have been massively applied in predicting the potentially excellent gas sensing properties of these 2D nanomaterials. In this review, we discuss the contributions of theoretical calculations in the study of the gas sensing properties of 2D nanomaterials. Firstly, we elaborate on the gas sensing mechanisms of 2D layered nanomaterials, such as the traditional charge transfer mechanism, and a standard for distinguishing between physical and chemical adsorption, from the perspective of theoretical calculations. Then, we describe how to conduct a theoretical analysis to explain or predict the gas sensing properties of 2D nanomaterials. Thirdly, we discuss three important methods that have been applied in order to improve the gas sensing properties, that is, defect functionalization (vacancy, edge, grain boundary, and doping), heterojunctions, and electric fields. Among these strategies, theoretical calculations play a very important role in explaining the mechanisms underlying the enhanced gas sensing properties. Finally, we summarize both the advantages and limitations of the theoretical calculations, and present perspectives for further research on the 2D nanomaterials-based gas sensors." @default.
- W2896573766 created "2018-10-26" @default.
- W2896573766 creator A5005128092 @default.
- W2896573766 creator A5017311635 @default.
- W2896573766 creator A5026503242 @default.
- W2896573766 creator A5058684828 @default.
- W2896573766 date "2018-10-19" @default.
- W2896573766 modified "2023-10-17" @default.
- W2896573766 title "Two-Dimensional Nanomaterials for Gas Sensing Applications: The Role of Theoretical Calculations" @default.
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