108 citations · 733 across the 24 of their papers we have counts for
25 papers
Temperature dependence of (111) and (110) ceria surface energy
A. S. Kholtobina, A. Forslund, A. V. Ruban +2
High temperature properties of ceria surfaces are important for many applications. Here we report the temperature dependences of surface energy for the (111) and (110) CeO2 obtaine…
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…
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…
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…
Tuning the electronic and chemisorption properties of hexagonal MgO nanotubes by doping - Theoretical study
Aleksandar Jovanović, Milena Petković, Igor A. Pašti +2
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for…