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

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 alike ZnMgO₂ was established using first principles calculations. First-principles calculations indicate that 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 intrinsic and 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 (E_ads), 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.