Πλοήγηση ανά Συγγραφέα "Papadopoulou K.A., Chroneos A., Christopoulos S.-R.G."
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Ion incorporation on the Zr2CS2 MXene monolayer towards better-performing rechargeable ion batteries
Papadopoulou K.A., Chroneos A., Christopoulos S.-R.G. (2022)We study Li and, for the first time, K, Mg and Zn ion intercalation on the surface of the Zr2CS2 MXene monolayer, taking advantage of the fact that the S terminations lower the diffusion barrier of the ions. We find that ... -
Mg-ion diffusion on the surface of Ti3C2S2 MXene
Papadopoulou K.A., Chroneos A., Christopoulos S.-R.G. (2022)Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the ... -
The (Ns)2(Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective
Papadopoulou K.A., Chroneos A., Christopoulos S.-R.G. (2022)Nitrogen constitutes a significant defect in silicon (Si) as it can affect its mechanical properties. Substitutional nitrogen defects can be created from interstitial nitrogen defects during cooling of the crystal. In turn, ...