文献类型：期刊文献

英文题名：A theoretical study of the twinned ZnO nanostructures

作者：Nie, Ting;Gong, Xue-Qing[1]

机构：[1]East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China; East China Univ Sci & Technol, Joint Int Res Lab Precis Chem & Mol Engn, Feringa Nobel Prize Scientist Joint Res Ctr, Ctr Computat Chem, Shanghai 200237, Peoples R China; East China Univ Sci & Technol, Res Inst Ind Catalysis, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

年份：2022

卷号：571

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20213810923119);WOS:【SCI-EXPANDED(收录号:WOS:000729136300001)】；

基金：This work was supported by National Key R&D Program of China (2018YFA0208602) , National Natural Science Foundation of China (21825301, 92045303) , the Fundamental Research Funds for the Cen-tral Universities, Shanghai Municipal Science and Technology Major Project (2018SHZDZX03) and Shanghai Science and Technology Com-mittee (17520750100) .

语种：英文

外文关键词：Zinc oxide; Twinned structure; Twinning boundary; Density functional theory; Evolutionary algorithm

摘要：Zinc oxide (ZnO) based nanomaterials are widely used as heterogeneous catalysts. Particularly, the twinned ZnO nanomaterials have been shown to exhibit unique catalytic activities. In this work, we constructed the atomic models of three possible twinned ZnO nanostructures with different types of twinning boundaries and surface terminations (Zn-Zn-, O-O- and O-Zn-terminated). Theoretical simulations aided by evolutionary algorithm showed that the O-Zn-terminated "polar" nanostructure owns the highest stability, which is attributed to the saturated coordination numbers of the Zn and O atoms in the twinning boundary. Furthermore, structural and electronic calculations indicated that the total energies of the twinned ZnO nanostructures depend on both the surface and twinning boundary energetics, and the latter can play a more important role. From the calculated structures, we also found that the Zn-terminated surfaces of all the twinned structures can expose metallic-like Zn dimers which has the bond distance of similar to 2.44 angstrom only, which may act as the active sites for catalytic reactions.