Gas Adsorption on the Co₂Te₃ Monolayer: Density Functional Theory Study

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Two-dimensional (2D) materials offer unique electronic properties.
• Developing selective gas sensors is crucial for medical diagnostics and environmental monitoring.

Purpose of the Study:

• To investigate the chemical adsorption of acetone and carbon dioxide on cobalt telluride (III) 2D layers.
• To evaluate the impact of adsorbed gases on the material's electrical conductivity.
• To assess the potential of cobalt telluride (III) as a selective gas sensor.

Main Methods:

• First-principles calculations based on density functional theory (DFT).
• Numerical investigation of gas adsorption and electronic structure changes.
• Evaluation of bond formation energy for adsorbed gases.

Main Results:

• Carbon dioxide adsorption significantly affects the electronic structure and electrical conductivity of Co2Te3 monolayer.
• Acetone adsorption shows a negligible impact on the material's conductivity.
• Calculated bond formation energy for CO2 is approximately twice that for acetone.

Conclusions:

• Quasi-2D cobalt telluride (III) exhibits selective adsorption properties for CO2 over acetone.
• The material's sensitivity to CO2 suggests its potential as a selective electrochemical sensor.
• Cobalt telluride (III) could be utilized in rapid medical diagnostics and other technological applications requiring CO2 detection.