First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil
First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil
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DOI：
10.1021/acsomega.0c02592
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发表时间：
2020-07
期刊：
影响因子：
4.1
通讯作者：
Qian Zhou;Guozhi Zhang;Shuangshuang Tian;Xiaoxing Zhang
中科院分区：
文献类型：
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作者：
Qian Zhou;Guozhi Zhang;Shuangshuang Tian;Xiaoxing Zhang
ZnO单分子膜具有良好的n型半导体特性，在传感领域具有广阔的应用前景。本文利用第一性原理研究了Pd掺杂ZnO（Pd-ZnO）单分子膜对H2和C2 H2两种典型溶解气体的吸附和传感行为，探讨了其在Transformer油中溶解气体分析中的传感应用。对于原始ZnO单层上的Pd掺杂，TO位点被确定为最稳定的构型，Eb为−1.44 eV。对于H2和C2 H2的吸附，化学吸附被确定为大的吸附能（Ead）和新键的形成。电荷密度差和态密度的分析提供了Pd-H和Pd-C键的强结合力的证据，而能带结构分析提供了Pd-ZnO单层作为电阻型传感器的H2和C2 H2检测具有高的电响应的传感机制。此外，功函数（WF）的分析提供了选择性检测H2和C2 H2的可能性，使用Pd-ZnO单层为基础的场效应晶体管传感器给予相反的变化趋势的WF后，他们的吸附。本工作为ZnO基气敏元件在电工领域的应用提供了新的思路。
ZnO monolayers with desirable n-type semiconducting properties are full of potential for sensing applications. In this work, we investigate using first-principles theory the adsorption and sensing behaviors of Pd-doped ZnO (Pd-ZnO) monolayers with two typical dissolved gases, namely, H2 and C2H2, to explore their sensing use for dissolved gas analysis in transformer oil. For Pd doping on the pristine ZnO monolayer, the TO site is identified as the most stable configuration with an Eb of −1.44 eV. For the adsorption of H2 and C2H2, chemisorption is determined given the large adsorption energy (Ead) and formation of new bonds. Analyses of the charge density difference and density of state provide evidence of the strong binding force of Pd–H and Pd–C bonds, while band structure analysis provides the sensing mechanism of the Pd-ZnO monolayer as a resistance-type sensor for H2 and C2H2 detection with high electrical responses. Also, analysis of the work function (WF) provides the possibility of selective detection of H2 and C2H2 using a Pd-ZnO monolayer-based field-effect transistor sensor given the opposite changing trend of the WF after their adsorption. Our work may broaden the application of ZnO-based gas sensors for application in the field of electrical engineering.