Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy
Abstract
Hydrous materials are ubiquitous in the natural environment and efforts have previously been made to investigate the structures and dynamics of hydrated surfaces for their key roles in various chemical and physical applications, with the help of theoretical modeling and microscopy techniques. However, an overall atomic-scale understanding of the water–solid interface, including the effect of water on surface ions, is still lacking. Herein, we employ ceria nanorods with different amounts of water as an example and demonstrate a new approach to explore the water–surface interactions by using solid-state NMR in combination with density functional theory. NMR shifts and relaxation time analysis provide detailed information on the local structure of oxygen ions and the nature of water motion on the surface: the amount of molecularly adsorbed water decreases rapidly with increasing temperature (from room temperature to 150 °C), whereas hydroxyl groups are stable up to 150 °C, and dynamic water molecules are found to instantaneously coordinate to the surface oxygen ions. Additionally, the applicability of dynamic nuclear polarization for selective detection of surface oxygen species is also compared to conventional NMR with surface selective isotopic-labeling: the optimal method depends on the feasibility of enrichment and the concentration of protons in themore »
- Authors:
-
[1];
[2];
[3];
[2];
[1];
[1];
[5];
[5];
[2];
[1]
- Nanjing Univ. (China). Collaborative Innovation Center of Chemistry for Life Sciences, Key Lab. of Mesoscopic Chemistry of MOE
- Univ. of Cambridge (United Kingdom)
- Peking Univ., Beijing (China)
- Nanjing Univ. of Science and Technology (China)
- East China Univ. of Science and Technology, Shanghai (China). Inst. of Industrial Catalysis, Centre for Computational Chemistry and Research, Key Lab. for Advanced Materials
- Publication Date:
- Research Org.:
- State Univ. of New York (SUNY), Albany, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)
- OSTI Identifier:
- 1802422
- Grant/Contract Number:
- SC0012583; 21972066; 91745202; 21573103; 21421004; 21661130149
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the American Chemical Society
- Additional Journal Information:
- Journal Volume: 142; Journal Issue: 25; Journal ID: ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Oxides; Ions; Oxygen; Nuclear magnetic resonance spectroscopy; Polarization
Citation Formats
Chen, Junchao, Hope, Michael A., Lin, Zhiye, Wang, Meng, Liu, Tao, Halat, David M., Wen, Yujie, Chen, Teng, Ke, Xiaokang, Magusin, Pieter C. M. M., Ding, Weiping, Xia, Xifeng, Wu, Xin-Ping, Gong, Xue-Qing, Grey, Clare P., and Peng, Luming. Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy. United States: N. p., 2020.
Web. doi:10.1021/jacs.0c03760.
Chen, Junchao, Hope, Michael A., Lin, Zhiye, Wang, Meng, Liu, Tao, Halat, David M., Wen, Yujie, Chen, Teng, Ke, Xiaokang, Magusin, Pieter C. M. M., Ding, Weiping, Xia, Xifeng, Wu, Xin-Ping, Gong, Xue-Qing, Grey, Clare P., & Peng, Luming. Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy. United States. https://doi.org/10.1021/jacs.0c03760
Chen, Junchao, Hope, Michael A., Lin, Zhiye, Wang, Meng, Liu, Tao, Halat, David M., Wen, Yujie, Chen, Teng, Ke, Xiaokang, Magusin, Pieter C. M. M., Ding, Weiping, Xia, Xifeng, Wu, Xin-Ping, Gong, Xue-Qing, Grey, Clare P., and Peng, Luming. Wed .
"Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy". United States. https://doi.org/10.1021/jacs.0c03760. https://www.osti.gov/servlets/purl/1802422.
@article{osti_1802422,
title = {Interactions of Oxide Surfaces with Water Revealed with Solid-State NMR Spectroscopy},
author = {Chen, Junchao and Hope, Michael A. and Lin, Zhiye and Wang, Meng and Liu, Tao and Halat, David M. and Wen, Yujie and Chen, Teng and Ke, Xiaokang and Magusin, Pieter C. M. M. and Ding, Weiping and Xia, Xifeng and Wu, Xin-Ping and Gong, Xue-Qing and Grey, Clare P. and Peng, Luming},
abstractNote = {Hydrous materials are ubiquitous in the natural environment and efforts have previously been made to investigate the structures and dynamics of hydrated surfaces for their key roles in various chemical and physical applications, with the help of theoretical modeling and microscopy techniques. However, an overall atomic-scale understanding of the water–solid interface, including the effect of water on surface ions, is still lacking. Herein, we employ ceria nanorods with different amounts of water as an example and demonstrate a new approach to explore the water–surface interactions by using solid-state NMR in combination with density functional theory. NMR shifts and relaxation time analysis provide detailed information on the local structure of oxygen ions and the nature of water motion on the surface: the amount of molecularly adsorbed water decreases rapidly with increasing temperature (from room temperature to 150 °C), whereas hydroxyl groups are stable up to 150 °C, and dynamic water molecules are found to instantaneously coordinate to the surface oxygen ions. Additionally, the applicability of dynamic nuclear polarization for selective detection of surface oxygen species is also compared to conventional NMR with surface selective isotopic-labeling: the optimal method depends on the feasibility of enrichment and the concentration of protons in the sample. These results provide new insight into the interfacial structure of hydrated oxide nanostructures, which is important to improve performance for various applications.},
doi = {10.1021/jacs.0c03760},
journal = {Journal of the American Chemical Society},
number = 25,
volume = 142,
place = {United States},
year = {Wed May 27 00:00:00 EDT 2020},
month = {Wed May 27 00:00:00 EDT 2020}
}
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