Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation

Murali Gopal Muraleedharan; Rabi Khanal; Stephan Irle; Paul R.C. Kent

doi:10.1002/9781119869528.ch16

Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation

Murali Gopal Muraleedharan, Rabi Khanal, Stephan Irle, Paul R.C. Kent

Computational Chemistry and Nanomaterial

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

We review the properties that have been predicted for MXenes and MXene analogs from computational simulation with a focus on structural and electronic properties, energy storage, and ion transport. Methods considered range from quantum mechanical approaches to classical molecular dynamics. We conclude by reviewing current limitations and outstanding questions for simulation and MXene properties that have been little explored to-date.

Original language	English
Title of host publication	Transition Metal Carbides and Nitrides (MXenes) Handbook
Subtitle of host publication	Synthesis, Processing, Properties and Applications
Publisher	wiley
Pages	385-428
Number of pages	44
ISBN (Electronic)	9781119869528
ISBN (Print)	9781119869498
DOIs	https://doi.org/10.1002/9781119869528.ch16
State	Published - Jan 1 2024

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Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation. / Muraleedharan, Murali Gopal; Khanal, Rabi; Irle, Stephan et al.
Transition Metal Carbides and Nitrides (MXenes) Handbook: Synthesis, Processing, Properties and Applications. wiley, 2024. p. 385-428.

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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BT - Transition Metal Carbides and Nitrides (MXenes) Handbook

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Insights into the Properties of MXenes and MXene Analogs from Atomistic Simulation

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