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Unique Structures and Vibrational Spectra of Protic Ionic Liquids Confined in TiO2 Slits: The Role of Interfacial Hydrogen Bonds
College of Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009, P. R. China.
College of Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009, P. R. China.
College of Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009, P. R. China.
College of Chemical Engineering, State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009, P. R. China.ORCID iD: 0000-0002-3201-8323
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2018 (English)In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 34, no 44, p. 13449-13458Article in journal (Refereed) Published
Abstract [en]

The ionic liquid (IL)/titanium dioxide (TiO2) interface exists in many application systems, such as nanomaterial synthesis, catalysis, and electrochemistry systems. The nanoscale interfacial properties in the above systems are a common issue. However, directly detecting the interfacial properties of nanoconfined ILs by experimental methods is still challenging. To help better learn about the interfacial issue, molecular dynamics simulations have been performed to explore the structures, vibration spectra, and hydrogen bond (HB) properties at the IL/TiO2 interface. Ethylammonium nitrate (EAN) ILs confined in TiO2 slit pores with different pore widths were studied. A unique vibrational spectrum appeared for EAN ILs confined in a 0.7 nm TiO2 slit, and this phenomenon is related to interfacial hydrogen bonds (HBs). An analysis of the HB types indicated that the interfacial NH3+ group of the cations was in an asymmetric HB environment in the 0.7 nm TiO2 slit, which led to the disappearance of the symmetric N–H stretching mode. In addition, the significant increase in the HB strength between NH3+ groups and the TiO2 surface slowed down the stretching vibration of the N–H bond, resulting in one peak in the vibrational spectra at a lower frequency. For the first time, our simulation work establishes a molecular-level relationship between the vibrational spectrum and the local HB environment of nanoconfined ILs at the IL/TiO2 interface, and this relationship is helpful for interface design in related systems.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2018. Vol. 34, no 44, p. 13449-13458
National Category
Inorganic Chemistry Physical Chemistry
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URN: urn:nbn:se:ltu:diva-80282DOI: 10.1021/acs.langmuir.8b02527ISI: 000449722400040PubMedID: 30350690Scopus ID: 2-s2.0-85056133272OAI: oai:DiVA.org:ltu-80282DiVA, id: diva2:1455976
Available from: 2020-07-30 Created: 2020-07-30 Last updated: 2023-09-12Bibliographically approved

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Sun, Yunhao

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