Selective adsorption and sensing mechanism of ZnFe2O4 (111) surface towards toxic gases:A first-principles study

IF 4.7 3区材料科学 Q2 CHEMISTRY, PHYSICAL

Colloid and Interface Science Communications Pub Date : 2024-04-01 DOI:10.1016/j.colcom.2024.100784

Renchu Zhao , Dachang Chen , Jie Li , Qing Miao , Ke Liu , Beibei Xiao

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Abstract

ZnFe₂O₄ possesses an excellent gas-sensing performance, but its sensing mechanism towards different toxic gas molecules requires further exploration. In this study, the competitive adsorption and sensing properties of several toxic gases (NO₂, NO, SO₂, CO, H₂S, and NH₃) on the ZnFe₂O₄ (111) surface were investigated using density functional theory (DFT) calculations. The adsorption energy, charge transfer (Q_T), occupation function, adsorption free energy, charge density difference (CDD), and density of states (DOS) were compared. The results reveal that the ZnFe₂O₄ (111) surface exhibits obvious adsorption for NH₃, H₂S, NO₂, and H₂O, besides the selectivity of NH₃ molecule is highest. Strong chemical interactions exist between these harmful gas molecules and the ZnFe₂O₄ (111) surface. This study offers valuable theoretical insights into the selective adsorption and sensing mechanism, contributing to the development of high-performance gas sensors to detect toxic gases.

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ZnFe2O4 (111) 表面对有毒气体的选择性吸附和传感机制：第一原理研究

ZnFe2O4 具有优异的气体传感性能，但其对不同有毒气体分子的传感机理还需要进一步探索。本研究利用密度泛函理论（DFT）计算研究了 ZnFe2O4 (111) 表面对几种有毒气体（NO2、NO、SO2、CO、H2S 和 NH3）的竞争吸附和传感特性。比较了吸附能、电荷转移（QT）、占位函数、吸附自由能、电荷密度差（CDD）和状态密度（DOS）。结果表明，ZnFe2O4 (111) 表面对 NH3、H2S、NO2 和 H2O 有明显的吸附作用，而且对 NH3 分子的选择性最高。这些有害气体分子与 ZnFe2O4 (111) 表面之间存在很强的化学作用。这项研究为选择性吸附和传感机理提供了宝贵的理论见解，有助于开发检测有毒气体的高性能气体传感器。

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来源期刊

Colloid and Interface Science Communications Materials Science-Materials Chemistry

CiteScore

9.40

自引率

6.70%

发文量

125

审稿时长

43 days

期刊介绍： Colloid and Interface Science Communications provides a forum for the highest visibility and rapid publication of short initial reports on new fundamental concepts, research findings, and topical applications at the forefront of the increasingly interdisciplinary area of colloid and interface science.