106 citations · 146 across the 7 of their papers we have counts for
12 papers
Defect-Engineered h-BN as a Platform for Single-Atom HER Catalysts: Descriptor Screening Refined by Electrochemical Stability Analysis
Ana S. Dobrota, Natalia V. Skorodumova, Igor A. Pašti
Defect engineering enables hexagonal boron nitride (h-BN) to act as a platform for stabilizing isolated metal atoms, yet systematic identification of catalytically viable motifs re…
Single-Atom Adsorption on h-BN along the Periodic Table of Elements: From Pristine Surface to Vacancy-Engineered Sites
Ana S. Dobrota, Natalia V. Skorodumova, Igor A. Pašti
The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first thre…
A DFT study of B-doped graphene as a metal-anchor: effects of oxidation and strain
Nikola Veličković, Natalia V. Skorodumova, Ana S. Dobrota
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batt…
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…
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…