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Room-temperature SO2 gas sensing properties based on metal-doped MoS2 nanoflower: an experimental and density functional theory Investigation

Abstract

This paper demonstrates a sulfur dioxide (SO2) gas sensor based on transition metal doped molybdenum disulfide (MoS2) nanocomposite synthesized via a facile single-step hydrothermal route. The Ni-doped, Fe-doped, Co-doped and pristine MoS2 film sensors were fabricated on a FR4 epoxy substrate with interdigital electrodes (IDEs). The morphologies, microstructures and compositions of as prepared samples were fully examined by using X-ray diffraction (XRD), energy dispersive spectroscopy (EDS), scanning electron microscopy (SEM), transmission electron microscope (TEM), and X-ray photoelectron spectroscopy (XPS). The gas-sensing properties of the four samples were systematically investigated at room-temperature, and Ni-doped MoS2 film sensor was screened out as the optimal SO2 sensor among the four sensors, which exhibits relatively high response value, quick response/recovery time, and excellent stability toward SO2 gas. Furthermore, to explain the experimental results, we used Materials Studio to construct the molecular models of adsorption systems and calculate the geometry, energy, and charge parameters via density functional theory (DFT) based on the first-principles, and the sensing mechanism was profoundly discussed. This work suggests that the Ni-doped MoS2 film sensor is qualified to detect SO2 gas at room temperature by a comprehensive research approach of combining experiment with DFT simulation.

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Publication details

The article was received on 08 Aug 2017, accepted on 06 Sep 2017 and first published on 06 Sep 2017


Article type: Paper
DOI: 10.1039/C7TA07001B
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    Room-temperature SO2 gas sensing properties based on metal-doped MoS2 nanoflower: an experimental and density functional theory Investigation

    D. Zhang, J. Wu, P. Li and Y. Cao, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA07001B

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