106 citations · 210 across the 6 of their papers we have counts for
10 papers · 1 filter
Electrochromism of Ni-deficient nickel oxide -- Theoretical justification
Igor A. Pašti, Ana S. Dobrota, Dmitri Migas +2
The development of new electrochromic materials and devices, like smart windows, has an enormous impact on the energy efficiency of modern society. One of the crucial materials in…
Aluminium storage using nitrogen-doped graphene nanoribbons from first principles
Jovana Vlahović, Ana S. Dobrota, Natalia V. Skorodumova +1
Pristine graphene interacts relatively weakly with Al, which is a specie of importance for novel generations of metal-ion batteries. We employ DFT calculations to explore the possi…
Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme
Katarina A. Novčić, Ana S. Dobrota, Milena Petković +4
Understanding the reactions in M-O2 cells (M = Li or Na) is of great importance for further advancement of this promising technology. Computational modelling can be helpful along t…
On the reactivity of low coordinated atoms on foreign solid substrates as models of single atom catalysts
A. S. Dobrota, I. A. Pašti, A. Z. Jovanović +2
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalizat…
Altering the reactivity of pristine, N- and P-doped graphene by strain engineering: a DFT view on energy related aspects
Ana S. Dobrota, Igor A. Pašti, Slavko V. Mentus +2
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strain…
Structural and electronic properties of V2O5 and their tuning by doping with 3d elements - Modelling with DFT+U method and dispersion correction
A. Jovanović, A. S. Dobrota, L. D. Rafailović +4
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very hig…