Publication Type
Book Chapter
Publication Date
Page Numbers
387 to 428
Publisher Name
John Wiley and Sons
Publisher Location
New York, New York, United States of America
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.
