Density functional study of adsorptions of CO2, NO2 and SO2 molecules on Zn(0002) surfaces

6th Asian Physics Symposium

Nugraha^1,2 ; Saputro, A.G.^1,2 ; Agusta, M.K.^1,2 ; Yuliarto, B.^1,2 ; Dipojono, H.K.^1,2 ; Maezono, R.^3

Engineering Physics Research Group, Faculty of Industrial Technology, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^1

Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^2

School of Information Science, Japan Advanced Institute of Science and Technology, Asahidai 1-1, Nomi, Ishikawa

923-1292, Japan^3

关键词: Density-functional study;    DFT-based;    Theoretical study;    Zn vacancies;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/739/1/012080/pdf
DOI  :  10.1088/1742-6596/739/1/012080

来源: IOP

【 摘 要 】

We report on a theoretical study of adsorptions of CO2, NO2and SO2molecules on ZnO(0002) surfaces using density functional theory-based (DFT-based) calculations. These adsorptions are done on perfect and defective ZnO(0002) surfaces. We find that all of these molecules are chemically adsorbed on the perfect ZnO(0002) surface. In the presence of Zn vacancy, we find that the surface is only active toward SO2molecule. On the hydroxylated ZnO(0002) surfaces, CO2and SO2molecules can react with the preadsorbed OH molecule to form various adsorbates such as: carboxyl (COOH), bicarbonate (CO3H), sulfonyl hydroxide (SO3H), SO3and water. However, NO2molecule cannot react with the pre-adsorbed OH molecule and only physically adsorbed on the surface.