Effect of transformation of 2D WO3?H2O crystal into m-WO3 on crystal surface adsorption and photoelectric properties
JOURNAL OF ALLOYS AND COMPOUNDS（2024）
摘要
In this paper, the molecular adsorption behavior and photoelectric properties of tungsten trioxide monohydrate (WO3H2O) (002) crystal plane into tungsten trioxide (WO3) (002) crystal plane were studied by Density Functional Theory (DFT) and Electrochemical Impedance Spectrum (EIS). DFT simulation shows that the adsorption active sites change from two to one after the transformation of WO3H2O (002) crystal plane to WO3 (002) crystal plane, which further affects the molecular adsorption behavior of the crystal plane. The crystal plane conversion leads to the decrease of the adsorption energy of water (H2O) molecules and the increase of the adsorption energy of oxygen (O-2) molecules, which reduces the adverse effect of water molecules on the gas sensing performance of the material and enhances the adsorption of O-2 molecules. Like O-2 molecules and H2O molecules, the adsorption of four kinds of organic molecules on two crystal planes will lead to an increase in the conductivity of the crystal plane. The competitive adsorption of organic molecules with O-2 molecules leads to the decrease of the conductivity of both crystal planes. However, acetone (C2H6CO) molecules are combined in the form of hydrogen bond on the WO3H2O (002) crystal plane, and the contribution to the increase of the conductivity of the crystal plane is significantly higher than that of O-2 molecules. After the conversion to the WO3 (002) crystal plane, this hydrogen bond disappears. These results were confirmed by EIS test experiments. The UV-Vis diffuse reflectance absorption spectra and photocurrent spectra show that the band gap increases after the WO3H2O (002) crystal plane is converted into the WO3 (002) crystal plane. Understanding the influence of crystal plane transformation on molecular adsorption behavior and photoelectric properties is of great significance for optimizing the gas sensing properties and regulating the photoelectric properties of materials.
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关键词
WO H-3 O-2,Crystal plane transformation,Competitive adsorption,Gas adsorption,Conductivity,Photocurrent,Density Functional Theory
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