Sensing performance of Fe-doped C3B monolayers for dissolved gases in transformer oil: A comprehensive DFT investigation

IF 5.7 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Surfaces and Interfaces Pub Date : 2025-03-08 DOI:10.1016/j.surfin.2025.106186

Xiao-Qian Lin , Xin Zhang , Peng-Bin Pan , Chuan-Fu Sun , Yuan-Gen Yao

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Abstract

This study investigates the gas sensing performance of pristine and Fe-doped C₃B monolayers, focusing on their sensitivity and recovery times for detecting CO, CO₂, C₂H₂, and C₂H₂. Theoretical calculations evaluate the sensitivity (S) and recovery time (τ) based on band gap and adsorption energies. Results show that the pristine C₃B monolayer has high sensitivity to CO (S = 1.55) but weak responses to CO₂, C₂H₂, and C₂H₄. CO recovery time is longer due to stronger adsorption, while CO₂, C₂H₂, and C₂H₄ recover quickly due to weak adsorption. Fe-doping at the carbon vacancy (Fe-Cv-C₃B) significantly enhances sensitivity for all gases, with CO reaching S = 16527.78. In contrast, Fe-Bv-C₃B shows modest improvements, especially for CO and C₂H₂, with no response to CO₂ and C₂H₄. Recovery times for Fe-Cv-C₃B are longer due to stronger adsorption, but it exhibits faster CO₂ recovery. Molecular dynamics simulations confirm the structural stability of both pristine and Fe-doped C₃B monolayers, supporting their potential for robust gas sensing. These findings highlight the role of dopant placement and operating temperature in optimizing material properties for specific gas detection tasks.

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来源期刊

Surfaces and Interfaces Chemistry-General Chemistry

CiteScore

8.50

自引率

6.50%

发文量

753

审稿时长

35 days

期刊介绍： The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results. Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)