Mono- and Multilayer Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene Model
ORAL
Abstract
MXenes have grown into one of the largest two-dimensional (2D) families due to their high aspect ratio and tunable surface. Despite extensive studies devoted to understanding the surface properties of MXene monolayer, a reliable multilayer MXene model remains lacking in the literature. Using density functional theory (DFT), we have proposed a multilayer MXene model and systematically studied their structural and electronic properties, revealing the importance of the effects of hydrogen bonds in the interlayers. We believe our study will offer a fundamental understanding and a useful baseline multilayer model for the future investigation of the energy storage applications employing the MXene multilayer.
*The contribution of computing resources through NSF-MRI: NSF OAC-2117956 is acknowledged. The authors acknowledge the support of the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. The authors also acknowledge the partial support of the U.S. Research Corporation for Science Advancement (RCSA) through the Cottrell Scholar Award (Award No. 26829).
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Presenters
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YI ZHI CHU
- Michigan Technological University