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Nanomaterials 2018, 8(10), 851;

Two-Dimensional Nanomaterials for Gas Sensing Applications: The Role of Theoretical Calculations

State Key Laboratory of Marine Resource Utilization in South China Sea, Hainan University, Haikou 570228, China
School of Electronic Science and Technology, Institute for Sensing Technology, Dalian University of Technology, Dalian 116024, China
Authors to whom correspondence should be addressed.
Received: 1 October 2018 / Revised: 14 October 2018 / Accepted: 16 October 2018 / Published: 19 October 2018
(This article belongs to the Special Issue Development of Semiconductor Nanomaterials for Gas Sensors)
PDF [1592 KB, uploaded 19 October 2018]


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. View Full-Text
Keywords: 2D nanomaterials; gas sensing; theoretical calculations 2D nanomaterials; gas sensing; theoretical calculations

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Zeng, Y.; Lin, S.; Gu, D.; Li, X. Two-Dimensional Nanomaterials for Gas Sensing Applications: The Role of Theoretical Calculations. Nanomaterials 2018, 8, 851.

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