Enhancing SO2 and NO2 Gas Sensing Using ZnCdO2‑Based Porous Nanosheets: A DFT Perspective
Warda Elaggoune1, Nicolas F Martins2, Julio R Sambrano2
1Laboratoire de Physique des Matériaux (L2PM), Faculté des mathématiques, de l'informatique et des sciences de la matière, Université 8 Mai 1945, BP 401, 24000 Guelma, Algeria.
ACS Omega
|September 2, 2025
Summary
Novel two-dimensional ZnCdO2 materials show promise for detecting toxic gases like nitrogen dioxide and sulfur dioxide. These graphenylene and biphenylene lattices offer efficient, reusable gas sensing with fast recovery times.
Area of Science:
- Materials Science
- Nanotechnology
- Computational Chemistry
Background:
- Two-dimensional materials possess unique electronic and surface properties ideal for gas sensing.
- Developing sensitive and selective gas sensors is crucial for environmental monitoring and safety.
Purpose of the Study:
- To investigate the potential of novel biphenylene (b) and graphenylene (g) lattices of ZnCdO2 for detecting NO2 and SO2.
- To evaluate the stability and gas adsorption characteristics of these proposed materials.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Phonon dispersion and ab initio molecular dynamics simulations were used to assess stability.
- Adsorption energies, charge transfer, and work function changes were analyzed.
Main Results:
- b-(g)-ZnCdO2 monolayers demonstrated dynamic and thermal stability.
- Both NO2 and SO2 gases adsorbed favorably, with significant electronic interactions.
- SO2 exhibited weak chemisorption on g-ZnCdO2, indicating potential reusability.
- Gas adsorption induced substantial work function modulation, suitable for sensor applications.
- The g-ZnCdO2+SO2 system showed ultrafast recovery at room temperature.
Conclusions:
- b-(g)-ZnCdO2 monolayers are promising candidates for developing efficient and reusable toxic gas sensors.
- The materials exhibit favorable adsorption and electronic responses to target gases.
- The g-ZnCdO2 material shows particular promise for SO2 sensing with rapid recovery.
