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cond-mat.mtrl-sci2021
Using DFTB to Model Photocatalytic Anatase-Rutile TiO Nanocrystalline Interfaces and their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4
Band alignment effects of anatase and rutile nanocrystals in TiO powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…
cond-mat.mtrl-sci2021
Predicting the pseudocapacitive windows for MXene electrodes with voltage-dependent cluster expansion models
James M. Goff, Francisco Marques dos Santos Vieira, Nathan D. Keilbart +2
MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrode…