Computational analysis reveals enhanced gas sensing in HfSe2 monolayers functionalized by ZnO and TiO2, suggesting their potential in transformer oil applications.
Utilizing density functional theory (DFT) computational techniques, this paper examines how dissolved gases (CO, H₂, CH₄, C₂H₂, and C₂H₄) in transformer oil adhere to HfSe₂ monolayers enhanced with metal oxides (ZnO, TiO₂). The results demonstrate that the pristine HfSe₂ monolayer exhibits weak physisorption for all five gases, characterized by small adsorption energies and long adsorption distances. Upon modification with ZnO and TiO₂, the adsorption performance improves significantly, particularly for CO, C₂H₂, and C₂H₄. 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-HfSe₂ demonstrates superior gas sensing potential compared to that of TiO₂-HfSe₂. The adsorption capacity follows the order C₂H₄ > C₂H₂ > CO > CH₄ > H₂ for ZnO-HfSe₂ and C₂H₂ > C₂H₄ > CO > CH₄ > H₂ for TiO₂-HfSe₂. Analysis of the electronic properties reveals that ZnO modification enhances electrical conductivity, while TiO₂ modification reduces it. Recovery time analysis suggests that both modified materials are unsuitable for H₂ and CH₄ detection due to their extremely short recovery times. However, they are promising candidates for CO, C₂H₂, and C₂H₄ 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 HfSe₂ to identify dissolved gases present in transformer oil.
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Yang et al. (2026) studied this question.
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