When Nov 11, 2016 10:30 AM - Nov 18, 2016 11:30 AM
Where 1571 G.G. Brown
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New 2D Materials from Scratch

Susan B. Sinnott
Department of Materials Science and Engineering, Penn State University

MXenes, a class of two-dimensional transition metal carbides and nitrides, have shown promise for use in energy storage applications. In particular, the most lightweight members of the monolayer MXene family (M = Sc, Ti, V, or Cr) are predicted to have gravimetric capacities above 400 mAh/g, which is higher than graphite. Additionally, intercalation of ions into multilayer MXenes can be accomplished at low voltages, and low diffusion barriers exist for Li diffusing across monolayer MXenes. However, large discrepancies have been observed between the calculated and experimental reversible capacities of MXenes. Here, dispersion-corrected density functional theory calculations are employed to predict reversible capacities and other battery-related properties for six of the most promising members of the MXene family (O-functionalized Ti- and V-based carbide MXenes) as bilayer structures. The calculations are also used to compare the binding energies of O, OH, and F on MXene surfaces to predict the dependence of the thermodynamic stability of these compounds on their chemical composition.

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