Πλοήγηση ανά Θέμα "DFT"
Αποτελέσματα 1-3 από 3
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Defects, dopants and lithium incorporation in LiPON electrolyte
(2022)Lithium phosphorus oxy-nitride (LiPON) is a candidate solid electrolyte material for potential use in rechargeable lithium-ion batteries. The use of density functional theory simulations has allowed us to gain atomic-scale ... -
Novel fluorine-doped cobalt molybdate nanosheets with enriched oxygen-vacancies for improved oxygen evolution reaction activity
(2022)Herein, we have synthesized fluorine-doped cobalt molybdate (F-CoMoO4) nanosheet arrays on graphite felt (GF) to efficiently promote the oxygen evolution reaction (OER) kinetics. Experimental results show that F-CoMoO4 has ... -
The (Ns)2(Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective
(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, ...