Metal Embedded Phthalocyanine Monolayers as Promising Materials for Toxic Formaldehyde Gas Detection: Insights from DFT Calculations

Metal Embedded Phthalocyanine Monolayers as Promising Materials for Toxic Formaldehyde Gas Detection: Insights from DFT Calculations

The design of the good-performance materials for toxic formaldehyde (CH<sub>2</sub>O)-gas-detection is critical for environmental preservation and human health. In this work, density functional theory (DFT) calculations were employed to investigate the adsorption behavior and electronic...

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Bibliographic Details
Main Authors: Rou Xue, Chen Wang, Yajun Wang, Qijun Guo, Enrui Dai, Zhifeng Nie
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:Metals
Subjects:
transition metal phthalocyanine
formaldehyde
DFT computations
surface adsorption
Online Access:https://www.mdpi.com/2075-4701/12/9/1442

Internet

https://www.mdpi.com/2075-4701/12/9/1442

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