Adsorptive Characteristics of an HfSe <sub>2</sub> Monolayer Functionalized with Metal Oxides (ZnO, TiO <sub>2</sub> ) for Sensing Transformer-Oil-Dissolved Gases (CO, H <sub>2</sub> , CH <sub>4</sub> , C <sub>2</sub> H <sub>2</sub> , C <sub>2</sub>

Utilizing density functional theory (DFT) computational techniques, this paper examines how dissolved gases (CO, H<sub>2</sub>, CH<sub>4</sub>, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>) in transformer oil adhere to HfSe<sub>2</sub> monolayers enhanced with metal oxides (ZnO, TiO<sub>2</sub>). The results demonstrate that the pristine HfSe<sub>2</sub> monolayer exhibits weak physisorption for all five gases, characterized by small adsorption energies and long adsorption distances. Upon modification with ZnO and TiO<sub>2</sub>, the adsorption performance improves significantly, particularly for CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>. These improvements are reflected in stronger adsorption energies, reduced adsorption distances, and increased charge transfer, indicating stronger interactions and, in some cases, chemisorption. Among the two modified systems, ZnO-HfSe<sub>2</sub> demonstrates superior gas sensing potential compared to that of TiO<sub>2</sub>-HfSe<sub>2</sub>. The adsorption capacity follows the order C<sub>2</sub>H<sub>4</sub> > C<sub>2</sub>H<sub>2</sub> > CO > CH<sub>4</sub> > H<sub>2</sub> for ZnO-HfSe<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> > C<sub>2</sub>H<sub>4</sub> > CO > CH<sub>4</sub> > H<sub>2</sub> for TiO<sub>2</sub>-HfSe<sub>2</sub>. Analysis of the electronic properties reveals that ZnO modification enhances electrical conductivity, while TiO<sub>2</sub> modification reduces it. Recovery time analysis suggests that both modified materials are unsuitable for H<sub>2</sub> and CH<sub>4</sub> detection due to their extremely short recovery times. However, they are promising candidates for CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub> sensing, with recovery times that can be optimized by adjusting the temperature. This study offers theoretical foundations for creating advanced gas sensors that utilize metal-oxide-modified HfSe<sub>2</sub> to identify dissolved gases present in transformer oil.

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Publication Details

Journal
Langmuir
Published
2026-02-06
DOI
https://doi.org/10.1021/acs.langmuir.5c06696
Citations
1
Primary Topic
Gas Sensing Nanomaterials and Sensors
Type
article
Field-Weighted Citation Impact
21.93
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article

Adsorptive Characteristics of an HfSe 2 Monolayer Functionalized with Metal Oxides (ZnO, TiO 2 ) for Sensing Transformer-Oil-Dissolved Gases (CO, H 2 , CH 4 , C 2 H 2 , C 2

Yukang Li, Jiagui Tao, Lingna Xu, Qingfang Zhang et al.
1 citations
Langmuir
Gas Sensing Nanomaterials and Sensors
21.93
article

Adsorptive Characteristics of an HfSe 2 Monolayer Functionalized with Metal Oxides (ZnO, TiO 2 ) for Sensing Transformer-Oil-Dissolved Gases (CO, H 2 , CH 4 , C 2 H 2 , C 2

Yukang Li, Jiagui Tao, Lingna Xu, Qingfang Zhang, Jitao Zhang, Yingang Gui, Feng Yang
article en
1 citations

Abstract

Utilizing density functional theory (DFT) computational techniques, this paper examines how dissolved gases (CO, H<sub>2</sub>, CH<sub>4</sub>, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>) in transformer oil adhere to HfSe<sub>2</sub> monolayers enhanced with metal oxides (ZnO, TiO<sub>2</sub>). The results demonstrate that the pristine HfSe<sub>2</sub> monolayer exhibits weak physisorption for all five gases, characterized by small adsorption energies and long adsorption distances. Upon modification with ZnO and TiO<sub>2</sub>, the adsorption performance improves significantly, particularly for CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub>. These improvements are reflected in stronger adsorption energies, reduced adsorption distances, and increased charge transfer, indicating stronger interactions and, in some cases, chemisorption. Among the two modified systems, ZnO-HfSe<sub>2</sub> demonstrates superior gas sensing potential compared to that of TiO<sub>2</sub>-HfSe<sub>2</sub>. The adsorption capacity follows the order C<sub>2</sub>H<sub>4</sub> > C<sub>2</sub>H<sub>2</sub> > CO > CH<sub>4</sub> > H<sub>2</sub> for ZnO-HfSe<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> > C<sub>2</sub>H<sub>4</sub> > CO > CH<sub>4</sub> > H<sub>2</sub> for TiO<sub>2</sub>-HfSe<sub>2</sub>. Analysis of the electronic properties reveals that ZnO modification enhances electrical conductivity, while TiO<sub>2</sub> modification reduces it. Recovery time analysis suggests that both modified materials are unsuitable for H<sub>2</sub> and CH<sub>4</sub> detection due to their extremely short recovery times. However, they are promising candidates for CO, C<sub>2</sub>H<sub>2</sub>, and C<sub>2</sub>H<sub>4</sub> sensing, with recovery times that can be optimized by adjusting the temperature. This study offers theoretical foundations for creating advanced gas sensors that utilize metal-oxide-modified HfSe<sub>2</sub> to identify dissolved gases present in transformer oil.

LangmuirVol. 42(6)
Southwest University (CN), Zhengzhou University of Light Industry (CN), AAA College of Engineering and Technology
Openalex Percentile: Top 1%
Gas Sensing Nanomaterials and Sensors
21.93
DOISourceOpenAlex
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