This study investigates the interaction between formaldehyde (HCHO) and newly predicted graphenylene-like ZnMgX₂ (X=O, S) monolayers based on first-principles calculations. It was found that the adsorption performance of HCHO molecule on pure ZnMgX₂ monolayers was favorable and exothermic in nature, exhibiting no need for the presence of a metal support. Their experimental feasibility was proven through various analyses, including the evaluation of cohesive energy, phonon dispersion and ab initio molecular dynamics (AIMD) simulations. The results of the topological analysis indicate that the examined monolayers are stabilized by the mixed ionic-covalent bond. By systematically analyzing the adsorption energy, charge transfer, band gap, work function and presence of competing gases (H₂O, N₂, O₂ and H₂), their detection sensitivity and response times were determined. Under the presence of ultraviolet (UV) irradiation, the ZnMgO₂ system demonstrates suitability as an electronic sensor for HCHO detection at room temperature, while ZnMgS₂ with its large adsorption energy has the potential to be used for scavenging HCHO. Further investigation into the adsorption of H₂O and O₂ yields supporting evidence for high selectivity and improved recovery time of HCHO and potential formation of hydroxyl (•OH) and superoxide (O₂^•−) radicals, thereby establishing favorable conditions for eventual catalytic degradation of HCHO. This study will serve as a theoretical foundation for the development of HCHO gas sensors intended for both small-scale and industrial applications.

本研究基于第一性原理计算，研究了甲醛 (HCHO) 与新预测的类石墨烯 ZnMgX ₂ (X=O, S) 单层之间的相互作用。结果发现，HCHO分子在纯ZnMgX ₂单层上的吸附性能良好，并且本质上是放热的，不需要金属载体的存在。他们的实验可行性通过各种分析得到了证明，包括内聚能、声子色散和从头分子动力学 (AIMD) 模拟的评估。拓扑分析的结果表明，所检查的单层通过混合离子-共价键稳定。通过系统分析吸附能、电荷转移、带隙、功函数和竞争气体（H ₂ O、N ₂、O ₂和H ₂）的存在，确定了它们的检测灵敏度和响应时间。在紫外线(UV)照射下，ZnMgO ₂系统表现出适合作为室温下HCHO检测的电子传感器，而ZnMgS ₂具有较大的吸附能，具有用于清除HCHO的潜力。_{对 H 2} O 和 O ₂吸附的进一步研究为 HCHO 的高选择性和改进的回收时间以及羟基 (•OH) 和超氧 (O ₂ ^•− ) 自由基的潜在形成提供了支持证据，从而为最终催化建立了有利的条件HCHO 的降解。这项研究将为开发用于小规模和工业应用的 HCHO 气体传感器奠定理论基础。