Yttrium- and zirconium-decorated Mg₁₂O₁₂-X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas.

ABSTRACT: Diazomethane (CH₂N₂) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern in the field of environmental research to develop a sensor material that exhibits heightened sensitivity and conductivity for the detection and adsorption of this gas. Therefore, this study aims to provide a comprehensive analysis of the geometric structure of three systems: CH₂N₂@MgO (C1), CH₂N₂@YMgO (CY1), and CH₂N₂@ZrMgO (CZ1), in addition to pristine MgO nanocages. The investigation involves a theoretical analysis employing the DFT/ωB97XD method at the GenECP/6-311++G(d,p)/SDD level of theory. Notably, the examination of bond le

SUBMITTER: Gber TE 

PROVIDER: S-EPMC10448449 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature