First-principles study of χ₃-borophene for charge-modulated switchable CO₂ capture

Area of Science:

• Materials Science
• Computational Chemistry
• Environmental Science

Background:

• Carbon dioxide (CO2) capture is crucial for mitigating climate change.
• Developing efficient and selective CO2 adsorbents is an ongoing challenge.
• Borophene, a 2D material, offers unique electronic properties for potential applications.

Purpose of the Study:

• To investigate the switchable CO2 capture capabilities of χ3-borophene.
• To explore the effect of electron injection/removal on CO2 adsorption.
• To evaluate the CO2 capture capacity and selectivity of χ3-borophene.

Main Methods:

• First-principles calculations were employed to simulate CO2 adsorption on χ3-borophene.
• The study analyzed adsorption energies, charge densities, and reaction thermodynamics.
• Selectivity was assessed for CO2 against common gas mixtures.

Main Results:

• CO2 adsorption energy increased from 0.150 eV (neutral) to 0.802 eV (2.5 e- injected).
• CO2 capture capacity reached 4.09 × 10^14 cm^-2 with high selectivity for CO2.
• The capture and release processes are exothermic, driven by electron manipulation.

Conclusions:

• Electron-modulated χ3-borophene is a promising material for switchable CO2 capture.
• The material exhibits high CO2 capture capacity, selectivity, and excellent electrical conductivity.
• This work highlights the potential of charge-modulated 2D materials for carbon capture technologies.