106 citations · 251 across the 5 of their papers we have counts for
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Reactivity screening of single atoms on modified graphene surface -- From formation and scaling relations to catalytic activity
Aleksandar Z. Jovanović, Slavko V. Mentus, Natalia V. Skorodumova +1
Single atom catalysts (SACs) present the ultimate level of catalyst utilization, which puts them in the focus of current research. For this reason, their understanding is crucial f…
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…
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…
Nanocarbons derived from polymers for electrochemical energy conversion and storage - A review
Igor A. Pašti, Aleksandra Janoševic Ležaic, Nemanja M. Gavrilov +2
Energy demands of modern society require efficient means of energy conversion and storage. Nanocarbons have been identified as versatile materials which combine many desirable prop…
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…
Sodium storage via single epoxy group on graphene - The role of surface doping
Nataša P. Diklić, Ana S. Dobrota, Igor A. Pašti +3
Due to its unique physical and chemical properties, graphene is being considered as a promising material for energy conversion and storage applications. Introduction of functional…