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Computational studies of MXenes

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Abstract

In the past decade, MXenes have developed into one of the largest families of two-dimensional materials. This development has benefited greatly from computational studies of their structure–property relationships. In this article, we aim to highlight some recent progress of MXenes in energy storage, electrocatalysis, and membrane applications from a computational perspective. Structure, terminal groups, surface chemistry, and electronic structure features pertinent to MXene materials’ performances are discussed to obtain the most important atomistic insights. At the end, we offer an outlook in predictive modeling of MXene materials.

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Acknowledgments

This research is sponsored by the Fluid Interface Reactions, Structures, and Transport (FIRST) Center, an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under contract no. DE-AC02-05CH11231.

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Authors and Affiliations

  1. State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, Liaoning, China

    Tao Wu

  2. Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, USA

    De-en Jiang

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Wu, T., Jiang, De. Computational studies of MXenes. MRS Bulletin 48, 253–260 (2023). https://doi.org/10.1557/s43577-023-00499-3

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