Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD-DFT,Journal of Computational Chemistry

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Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD-DFT
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-08-29 , DOI: 10.1002/jcc.26986
İskender Muz ₁ , Mustafa Kurban ₂

Affiliation

We have investigated the adsorption of CH₄ and CO₂ gases on zinc oxide nanoclusters (ZnO NCs) using density functional theory (DFT). It was found that the CH₄ tends to be physically adsorbed on the surface of all the ZnO NCs with adsorption energy in the range −11 to −14 kcal/mol. Even though, the CO₂ is favorably chemisorbed on the Zn₁₂O₁₂ and Zn₁₅O₁₅ NCs, with adsorption energy about −38 kcal/mol at B3LYP/6-311G(d,p) level of theory. When the CH₄ and CO₂ gases are adsorbed on the ZnO NCs, their electrical conductivities are decreased, and thus the studied ZnO NCs do not generate an electrical signal in the presence of CH₄ and CO₂ gases. Interestingly, both pure and gas adsorbed Zn₂₂O₂₂ NC exhibited more favorable electronic and reactive properties than other NCs. Comparison of the structural, electronic, and optical data predicted by DFT/B3LYP and TD-DFT/CAM-B3LYP calculations with those experimentally obtained show good agreement.

中文翻译：

氧化锌纳米团簇及其作为 CH4 和 CO2 气体传感器的潜在应用：来自 DFT 和 TD-DFT 的见解

我们使用密度泛函理论 (DFT)研究了 CH ₄和 CO _{2气体在氧化锌纳米团簇 (ZnO NCs) 上的吸附。}发现CH ₄倾向于物理吸附在所有ZnO NCs的表面上，吸附能在-11至-14 kcal/mol范围内。尽管如此，CO ₂仍能很好地化学吸附在 Zn ₁₂ O ₁₂和 Zn ₁₅ O ₁₅ NCs 上，在 B3LYP/6-311G(d,p) 理论水平上的吸附能约为 -38 kcal/mol。当 CH ₄和 CO ₂_{气体被吸附在 ZnO NCs 上，它们的电导率降低，因此所研究的 ZnO NCs 在 CH 4}和 CO ₂气体存在下不会产生电信号。有趣的是，纯的和气体吸附的 Zn ₂₂ O ₂₂ NC 都表现出比其他 NC 更有利的电子和反应特性。将 DFT/B3LYP 和 TD-DFT/CAM-B3LYP 计算预测的结构、电子和光学数据与实验获得的数据进行比较显示出良好的一致性。

更新日期：2022-08-29

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