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Sensors and Materials, Volume 31, Number 10(1) (2019)
Copyright(C) MYU K.K.
pp. 3067-3073
S&M1993 Research Paper
https://doi.org/10.18494/SAM.2019.2520
Published: October 18, 2019

Prediction of the Property of Colorimetric Sensor Array Based on Density Functional Theory [PDF]

Haiyang Gu, Xingyi Huang, Quansheng Chen, Yanhui Sun, Chin Ping Tan, ZhaoJun Wei, and Riqin Lv

(Received July 17, 2019; Accepted September 18, 2019)

Keywords: colorimetric sensor array, density functional theory, volatile organic compounds, sensor design

The importance of a rapid, sensitive, and selective colorimetric sensor array (CSA) for the discrimination of a wide range of food quality attributes has been recognized in the food industry. Here, the density functional theory (DFT) method at the B3LYP/LANL2DZ level was used to analyze the molecular reactions between a CSA and volatile organic compounds (VOCs). The energy gaps for iron phthalocyanine (FePc) binding to VOCs show that FePc-O2 and FePc-N2 have relatively smaller energy gaps; this causes the process of FePc binding to O2 and N2 through more than one pathway. Because of the binding energy, FePc is sensitive to N2, followed by trimethylamine, propane, and acetone, whereas H2S, ethanol, and ethyl acetate may not be sensitive to FePc. We suggest that the DFT-based method is useful for the theoretical design of CSAs and perhaps other sensors containing metal phthalocyanine.

Corresponding author: Haiyang Gu


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Cite this article
Haiyang Gu, Xingyi Huang, Quansheng Chen, Yanhui Sun, Chin Ping Tan, ZhaoJun Wei, and Riqin Lv, Prediction of the Property of Colorimetric Sensor Array Based on Density Functional Theory, Sens. Mater., Vol. 31, No. 10, 2019, p. 3067-3073.



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