Unveiling the adsorption, activation and reduction of CO2 via inorganic, biphenylene akin Pt-doped ZnMgO2

Abstract

The performance of numerous existing two-dimensional (2D) materials as CO2 sequestrator remains suboptimal due to their limited capacity to adsorb and subsequently activate CO2 under mild conditions. In this study, novel 2D biphenylene alikeZnMgO2 was established using first principles calculations. First-principles calculations indicatethat the suggested 2D structure is energetically, dynamically and mechanically stable. Density functional theory (DFT) was used to investigate the adsorption of CO2 molecules on both intrinsicand Pt-doped ZnMgO2 layers.Upon the introduction of Pt doping, it was discovered that the band structure could be efficiently tuned. The strong sensing and scavenging capabilities of Pt-doped ZnMgO2 towards CO2 were inferred based on the calculated adsorption energy (Eads), electronic band structure, change transfer and charge density. Overall findings suggest that the Pt-doped ZnMgO2 is a good CO2 adsorbent under room temperature, with direct release made possible by heating to 500 K.