Abstract Density functional theory (DFT) studies at B3LYP/6-31G (d) (Becke, 3-parameter, Lee-Yang-Parr) level were performed to evaluate adsorption interactions between ethylene oxide (EO) molecule, and pristine and transition metals (TM) (i.e., Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped ZnO nanocluster (TM-doped Zn12O12). The adsorption energy (Ead), band gap energy (Eg), Mulliken charge transfer (QT) and molecular electrostatic potential (MEP) were calculated to examine the sensitivity of the Zn12O12 and its TM-doped forms toward EO detection. It was found that in contrast to the pristine Zn12O12, the electronic properties of TM-doped Zn12O12 were sharply sensitive to the presence of EO gas molecules. The results revealed that among the studied TM-doped Zn12O12, Cr- and V-doped Zn12O12 have great potential applicability as EO sensor, due to their highest Eg change (ΔEg) values, after the EO adsorption. Moreover, the density of state (DOS) calculations confirmed that strong electronic interaction between Cr- and V-doped Zn12O12 and EO molecules can makes them interesting empirical candidate for detection and adsorptive removal of EO gas molecules.

中文翻译：

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用于环氧乙烷检测的过渡金属掺杂 ZnO 纳米团簇：DFT 研究

摘要 进行了 B3LYP/6-31G (d) (Becke, 3-parameter, Lee-Yang-Parr) 水平的密度泛函理论 (DFT) 研究，以评估环氧乙烷 (EO) 分子与原始金属和过渡金属之间的吸附相互作用。 (TM)（即，Sc、Ti、V、Cr、Mn、Fe、Co、Ni 和 Cu）掺杂的 ZnO 纳米团簇（TM 掺杂的 Zn12O12）。计算吸附能 (Ead)、带隙能 (Eg)、马利肯电荷转移 (QT) 和分子静电势 (MEP) 以检查 Zn12O12 及其 TM 掺杂形式对 EO 检测的灵敏度。发现与原始 Zn12O12 相比，TM 掺杂的 Zn12O12 的电子特性对 EO 气体分子的存在非常敏感。结果表明，在研究的 TM 掺杂 Zn12O12 中，Cr 和 V 掺杂的 Zn12O12 作为 EO 传感器具有很大的潜在适用性，由于在 EO 吸附后它们的 Eg 变化 (ΔEg) 值最高。此外，状态密度 (DOS) 计算证实，Cr 和 V 掺杂的 Zn12O12 和 EO 分子之间的强电子相互作用可以使它们成为检测和吸附去除 EO 气体分子的有趣的经验候选者。