Boron-Doped ZrS2 Monolayer as a Promising Gas Sensing Material for the Detection of Volatile Organic Compounds: A DFT Study

Xiaoqian Lin; Zhenchao Han; Xin Zhang; Jin‐Xia Yang; Yuan‐Gen Yao

doi:10.1039/d5cp03083h

January 1, 2025Physical Chemistry Chemical PhysicsOpen Access

Boron-Doped ZrS2 Monolayer as a Promising Gas Sensing Material for the Detection of Volatile Organic Compounds: A DFT Study

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Key Points

The boron-doped ZrS2 monolayer exhibits high sensitivity for volatile organic compounds, enhancing detection capabilities.
First-principles calculations reveal significant changes in the electronic structure upon adsorption of VOCs.
This study highlights the potential of using boron-doped ZrS2 as an effective gas sensing material in environmental applications.
Findings suggest that the interaction strength between the sensing material and VOCs is crucial for effective detection.

Implication

DFT analysis shows promising gas sensing capabilities of boron-doped ZrS2 for VOCs, indicating effective environmental monitoring.

Abstract

Detecting volatile organic compounds (VOCs) with high sensitivity and selectivity is essential for environmental monitoring and health protection. This study employs first-principles calculations to explore the structural, electronic, and adsorption...

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Cite This Study

Lin et al. (2025) studied this question.

synapsesocial.com/papers/68e02f34f0e39f13e7fa237f https://doi.org/10.1039/d5cp03083h

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Boron-Doped ZrS2 Monolayer as a Promising Gas Sensing Material for the Detection of Volatile Organic Compounds: A DFT Study

Key Points

Implication

Abstract

Discussion

Cite This Study

Boron-Doped ZrS2 Monolayer as a Promising Gas Sensing Material for the Detection of Volatile Organic Compounds: A DFT Study

Key Points

Implication

Abstract

Discussion

Cite This Study

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