Polar surface structure of oxide nanocrystals revealed with solid-state NMR spectroscopy

Junchao Chen, Xin-Ping Wu (), Michael A. Hope, Kun Qian, David M. Halat, Tao Liu, Yuhong Li, Li Shen, Xiaokang Ke, Yujie Wen, Jia-Huan Du, Pieter C. M. M. Magusin, Subhradip Paul, Weiping Ding, Xue-Qing Gong, Clare P. Grey () and Luming Peng ()
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Junchao Chen: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University
Xin-Ping Wu: Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology
Michael A. Hope: Department of Chemistry, University of Cambridge
Kun Qian: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University
David M. Halat: Department of Chemistry, University of Cambridge
Tao Liu: Department of Chemistry, University of Cambridge
Yuhong Li: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University
Li Shen: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University
Xiaokang Ke: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University
Yujie Wen: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University
Jia-Huan Du: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University
Pieter C. M. M. Magusin: Department of Chemistry, University of Cambridge
Subhradip Paul: DNP MAS NMR Facility, Sir Peter Mansfield Magnetic Resonance Centre, University of Nottingham
Weiping Ding: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University
Xue-Qing Gong: Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology
Clare P. Grey: Department of Chemistry, University of Cambridge
Luming Peng: Key Laboratory of Mesoscopic Chemistry of MOE and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University

Nature Communications, 2019, vol. 10, issue 1, 1-10

Abstract: Abstract 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 17O and 1H 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.

Date: 2019
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DOI: 10.1038/s41467-019-13424-7

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