What question did this study set out to answer?

The aim is to evaluate the gas-sensing and adsorption capabilities of metal oxide-functionalized GaN nanotubes for CF3CN detection.

May 26, 2026Open Access

Comparative analysis of adsorption and gas-sensing performance in metal oxide-functionalized GaN nanotubes for real-time CF3CN detection in GIS high-voltage systems

XWXunting WangElectric Power Research Institute HWHongxia WangUniversity of Denver FMFuqi MaXi'an University of Science and Technology

Key Points

The aim is to evaluate the gas-sensing and adsorption capabilities of metal oxide-functionalized GaN nanotubes for CF3CN detection.
First-principles calculations were conducted to analyze the electronic properties and adsorption behavior.
Different metal oxides (CuO, ZnO, Ag2O, CrO2) were functionalized on GaN nanotubes.
Key parameters such as band gaps, density of states, and adsorption energies were evaluated.
ZnO-GaNNT has the highest adsorption capacity, with an energy of −2.478 eV and a distance of 1.319 Å.
CuO, Ag2O, and CrO2 show lower adsorption energies ranging from −0.243 eV to −0.746 eV.
Ag2O-GaNNT and CuO-GaNNT exhibited favorable desorption behavior at room temperature.

Abstract

The eco-friendly gas C 4 F 7 N has emerged as a promising alternative to SF 6 for online monitoring in gas-insulated switchgear (GIS) high-voltage (HV) electrical systems, but partial discharges-an inherent issue in such environments-cause C 4 F 7 N decomposition, generating byproducts like CF 3 CN. This study employs first-principles calculations to systematically investigate the adsorption and electronic properties of metal oxide-modified GaN nanotubes (GaNNTs) (CuO, ZnO, Ag 2 O, CrO 2 ) toward CF 3 CN, analyzing key parameters such as band gaps, density of states (DOS), differential charge density (DCD), and molecular orbital interactions. The results demonstrate that metal oxide modification enhances the conductivity of GaNNTs by significantly reducing their band gaps compared to pristine GaNNTs, with decreases of 40.13% (CuO), 67.97% (ZnO), 43.59% (Ag 2 O), and 49.91% (CrO 2 ). For CF 3 CN adsorption, CuO-GaNNT exhibits an adsorption energy of −0.399 eV and a distance of 2.584 Å, Ag 2 O-GaNNT shows −0.746 eV and 2.120 Å, CrO 2 -GaNNT displays −0.243 eV and 3.040 Å, while ZnO-GaNNT undergoes chemical adsorption with a higher energy of −2.478 eV and a shorter distance of 1.319 Å. The adsorption capacity follows the order ZnO-GaNNT Ag 2 O-GaNNT CuO-GaNNT CrO 2 -GaNNT. Regarding recovery at room temperature, Ag 2 O-GaNNT, CuO-GaNNT, and CrO 2 -GaNNT demonstrate favorable desorption behavior, whereas ZnO-GaNNT exhibits slower recovery due to stronger chemical bonding. These computational findings highlight the potential of metal oxide-modified GaNNTs as advanced materials for real-time detection of C 4 F 7 N and mitigation of its decomposition product, CF 3 CN, in GIS HV equipment monitoring.

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