文献类型：期刊文献

英文题名：Polar surface structure of oxide nanocrystals revealed with solid-state NMR spectroscopy

作者：Chen, Junchao[1,2];Wu, Xin-Ping[3,4,5,6];Hope, Michael A.[7];Qian, Kun[1,2];Halat, David M.[7];Liu, Tao[7];Li, Yuhong[1,2];Shen, Li[1,2];Ke, Xiaokang[1,2];Wen, Yujie[1,2];Du, Jia-Huan[1,2];Magusin, Pieter C. M. M.[7];Paul, Subhradip[8];Ding, Weiping[1,2];Gong, Xue-Qing[3,4];Grey, Clare P.[7];Peng, Luming[1,2]

机构：[1]Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem MOE, 163 Xianlin Rd, Nanjing 210023, Jiangsu, Peoples R China;[2]Nanjing Univ, Sch Chem & Chem Engn, Collaborat Innovat Ctr Chem Life Sci, 163 Xianlin Rd, Nanjing 210023, Jiangsu, Peoples R China;[3]East China Univ Sci & Technol, Ctr Computat Chem, Key Lab Adv Mat, 130 Meilong Rd, Shanghai 200237, Peoples R China;[4]East China Univ Sci & Technol, Res Inst Ind Catalysis, 130 Meilong Rd, Shanghai 200237, Peoples R China;[5]Univ Minnesota, Chem Theory Ctr, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA;[6]Univ Minnesota, Supercomp Inst, 207 Pleasant St SE, Minneapolis, MN 55455 USA;[7]Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England;[8]Univ Nottingham, Sir Peter Mansfield Magnet Resonance Ctr, DNP MAS NMR Facil, Nottingham NG7 2RD, England

年份：2019

卷号：10

外文期刊名：NATURE COMMUNICATIONS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000500351800001)】；

基金：This work was supported by the National Natural Science Foundation of China (NSFC) - Royal Society Joint Program (21661130149) and NSFC (91745202, 21573103, and 21825301). The ECUST group also thanks the Programme of Introducing Talents of Discipline to Universities (B16017) and National Super Computing Centre in Jinan for computing time. L.P. thanks the Royal Society and the Newton Fund for Royal Society Newton Advanced Fellowship. This work was also supported by a Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions. M.A. H. would like to thank the Oppenheimer foundation for funding. D.M.H. acknowledges the Cambridge International Trust for funding, and is grateful for support from NECCES, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. DE-SC0012583. We would like to thank Prof. Bingwen Hu. and Dr. Ming Shen in East China Normal University for invaluable discussions and help in this work.

语种：英文

摘要：Compared to nanomaterials exposing nonpolar facets, polar-faceted nanocrystals often exhibit unexpected and interesting properties. The electrostatic instability arising from the intrinsic dipole moments of polar facets, however, leads to different surface configurations in many cases, making it challenging to extract detailed structural information and develop structure-property relations. The widely used electron microscopy techniques are limited because the volumes sampled may not be representative, and they provide little chemical bonding information with low contrast of light elements. With ceria nanocubes exposing (100) facets as an example, here we show that the polar surface structure of oxide nanocrystals can be investigated by applying O-17 and H-1 solid-state NMR spectroscopy and dynamic nuclear polarization, combined with DFT calculations. Both CeO4-termination reconstructions and hydroxyls are present for surface polarity compensation and their concentrations can be quantified. These results open up new possibilities for investigating the structure and properties of oxide nanostructures with polar facets.