Probing Molecular Interactions at MXene-Organic Heterointerfaces

Muhammad Boota; Chi Chen; Long Yang; Alexander I. Kolesnikov; Naresh C. Osti; William Porzio; Luisa Barba; Jianjun Jiang

doi:10.1021/acs.chemmater.0c02662

Probing Molecular Interactions at MXene-Organic Heterointerfaces

Muhammad Boota, Chi Chen, Long Yang, Alexander I. Kolesnikov, Naresh C. Osti, William Porzio, Luisa Barba, Jianjun Jiang

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Abstract

Here, using a combined theoretical and experimental approach, we have investigated the interaction mechanism of titanium carbide MXene with a variety of organic molecules whose end groups are O, S, N, and tertiary amines. All organic molecules intercalated between MXene layers; however, layer expansion followed the end group of the organic molecules. A broad range of optical spectroscopies confirmed that the nature of interactions/reactions of titanium carbide MXene with organic molecules is also end group-dependent that involve a variety of complex interactions between MXene and organic molecules such as electrostatic interactions, polymerization, strong binding, and in some cases catalytic decomposition of the organic molecules. First-principles calculations revealed that organic molecules tend to stay flat on the MXene surface during molecular assembly and that the binding and charge transfer from organic molecules to MXene occur, which are strongly end group-dependent, corroborating the experimental observations. The impact of interactions/reactions within the MXene-organic heterostructures on pseudocapacitance is further discussed.

Original language	English
Pages (from-to)	7884-7894
Number of pages	11
Journal	Chemistry of Materials
Volume	32
Issue number	18
DOIs	https://doi.org/10.1021/acs.chemmater.0c02662
State	Published - Sep 22 2020

Funding

We thank Prof. Yury Gogotsi and Prof. Simon J. L. Billinge for the helpful discussion and advice. This work was supported as part of the Fluid Interface Reactions, Structures, and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. C.C. was supported by the Chinese Scholarship Council. L.Y.’s effort on PDF analysis and modeling was supported by the NSF MRSEC program through Columbia in the Center for Precision Assembly of Superstratic and Superatomic Solids (DMR-1420634). X-ray PDF measurements were conducted on beamline 28-ID2 of the National Synchrotron Light Source II (NSLSII), a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract no. DE-SC0012704. Use of the beamline X17A of the NSLS was supported by the DOE-BES under contract no. DEAC02-98CH10886. This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. DOE under Contract no. DEAC05-00OR22725.

Funders	Funder number
DOE-BES	DEAC02-98CH10886
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Oak Ridge National Laboratory	DEAC05-00OR22725
Brookhaven National Laboratory	DE-SC0012704
Materials Research Science and Engineering Center, Harvard University	DMR-1420634
China Scholarship Council

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abstract = "Here, using a combined theoretical and experimental approach, we have investigated the interaction mechanism of titanium carbide MXene with a variety of organic molecules whose end groups are O, S, N, and tertiary amines. All organic molecules intercalated between MXene layers; however, layer expansion followed the end group of the organic molecules. A broad range of optical spectroscopies confirmed that the nature of interactions/reactions of titanium carbide MXene with organic molecules is also end group-dependent that involve a variety of complex interactions between MXene and organic molecules such as electrostatic interactions, polymerization, strong binding, and in some cases catalytic decomposition of the organic molecules. First-principles calculations revealed that organic molecules tend to stay flat on the MXene surface during molecular assembly and that the binding and charge transfer from organic molecules to MXene occur, which are strongly end group-dependent, corroborating the experimental observations. The impact of interactions/reactions within the MXene-organic heterostructures on pseudocapacitance is further discussed.",

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AU - Porzio, William

AU - Barba, Luisa

AU - Jiang, Jianjun

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Probing Molecular Interactions at MXene-Organic Heterointerfaces

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