期刊
PROCESSES
卷 10, 期 10, 页码 -出版社
MDPI
DOI: 10.3390/pr10102027
关键词
density functional theory; adsorption energy; gas sensors; doped ZnO
In this study, the adsorption behavior of NH3 and NO2 molecules on undoped and Sn-doped ZnO (101) surfaces was investigated using density functional theory. The results showed that both molecules adsorb via chemisorption rather than physisorption.
The adsorption and interaction mechanisms of gaseous molecules on ZnO surfaces have received considerable attention because of their technological applications in gas sensing. The adsorption behavior of NH3 and NO2 molecules on undoped and Sn-doped ZnO (101) surfaces was investigated using density functional theory. The current findings revealed that both molecules adsorb via chemisorption rather than physisorption, with all the adsorption energy values found to be negative. The calculated adsorption energy revealed that the adsorption of the NH3 molecule on the bare ZnO surface is more energetically favorable than the adsorption of the NO2 molecule. However, a stable adsorption configuration was discovered for the NO2 molecule on the surface of the Sn-doped ZnO surface. Furthermore, the adsorption on the undoped surface increased the work function, while the adsorption on the doped surface decreased. The charge density redistribution showed charge accumulation and depletion on both adsorbent and adsorbate. In addition, the density of states and band structures were studied to investigate the electronic behavior of NH3 and NO2 molecules adsorbed on undoped and Sn-doped ZnO (101) surfaces.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据