文献类型：期刊文献

英文题名：A comparative study on the twinning boundaries of five-fold twinned copper and gold nanorods

作者：Nie, Ting[1,2];Wang, Dong[1,2];Gong, Xue-Qing[1]

机构：[1]East China Univ Sci & Technol, Ctr Computat Chem, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem & Mol Engn, Res Inst Ind Catalysis, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2021

卷号：543

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20205309700002);WOS:【SCI-EXPANDED(收录号:WOS:000613946600001)】；

基金：This work was supported by National Key R&D Program of China (2018YFA0208602) and National Natural Science Foundation of China (21825301, 21903025). The authors also thank the National Super Computing Center in Jinan for computing time.

语种：英文

外文关键词：Copper; Gold; Twinning boundary; Evolutionary algorithm; Force-field; Density functional theory

摘要：Five-fold twinned copper and gold nanorods are important materials in heterogeneous catalysis. However, knowledges on the twinning boundary structures and their catalytic activities are quite limited. In this work, we conducted large-scale structure searching on the basis of forcefield potential and evolutionary algorithm, and precise quantum calculations on electronic structures and chemisorption energies using first-principles density functional theory. We determined the optimal twinning structures of the five-fold twinned copper and gold nanorods and analyzed their geometric differences via computing the standard deviation of metal bond lengths and the degrees of order. It was found that Au twinning boundary has a generally more regular structure but could involve noticeable point or line defects in some local areas, whereas Cu shows an incompact structure with fewer defects in the twinning region. Further by surface adsorption calculations using probe molecules of benzene and CO2, we show different degrees of chemisorption enhancement at various sites in or beside the twinning boundaries. Together with calculated charge transfer between adsorbates and metals or among different twinning regions, our results may provide some useful insights into the structural and chemisorption characteristics of twinned nanomaterials.