Large CO2 uptake on a monolayer of CaO

Abstract

Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer, which is found to be thermodynamically stable in its buckled form. Due to its topology and strong interaction with the CO₂ molecules, this material possesses a remarkably high CO₂ uptake capacity (∼0.4 g CO₂ per g adsorbent). The CaO + CO₂ system shows excellent thermal stability (up to 1000 K). Moreover, the material is highly selective towards CO₂ against other major greenhouse gases such as CH₄ and N₂O. These advantages make this material a very promising candidate for CO₂ capture and storage applications.