期刊
METALS
卷 12, 期 9, 页码 -出版社
MDPI
DOI: 10.3390/met12091442
关键词
transition metal phthalocyanine; formaldehyde; DFT computations; surface adsorption
资金
- National Natural Science Foundation of China [51904137]
- Special Basic Cooperative Research Programs of Yunnan Provincial Undergraduate Universities' Association [202101BA070001-032]
- Basic Research Project of Yunnan Province [202201AT070017]
- High-Level Talent Plans for Young Top-notch Talents of Yunnan Province [YNWR-QNBJ-2020-017]
- High-Level Talent Special Support Plans for Young Talents of Kunming City [C201905002]
This study investigates the adsorption behavior and electronic properties of CH2O on TM-doped phthalocyanine monolayers using density functional theory. The results show that RuPc monolayers exhibit better adsorption performance and high sensitivity to CH2O, making them a promising gas-sensing material for CH2O detection.
The design of the good-performance materials for toxic formaldehyde (CH2O)-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 properties of CH2O on transition metal (TM)-doped phthalocyanine monolayers. Our results prove that PdPc and RuPc monolayers are thermodynamically stable. Analysis of the adsorption energy showed that the CH2O gas molecule was chemisorbed on the RuPc monolayer, while it was physisorbed on the PdPc nanosheet. The microcosmic interaction mechanism within the gas-adsorbent system was revealed by analyzing the density of states, the charge-density difference, the electron-density distribution, and the Hirshfeld charge transfer. Additionally, the RuPc monolayer was highly sensitive to CH2O due to the obvious changes in electrical conductivity, and the recovery time of CH2O molecule was predicted to be 2427 s at room temperature. Therefore, the RuPc monolayer can be regarded as a promising gas-sensing material for CH2O detection.
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