106 citations · 327 across the 15 of their papers we have counts for
17 papers
Engineering Electrochromism in Ni-Deficient NiO through Defect, Dopant, and Strain Coupling
Katarina Jakovljević, Ana S. Dobrota, Igor A. Pašti +1
The electrochromic response of Ni-deficient NiO is governed by vacancy-mediated electronic processes that can be strongly influenced by dopant chemistry and lattice deformation. Us…
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…
Reactivity of Stone-Wales defect in graphene lattice -- DFT study
Aleksandar Z. Jovanović, Ana S. Dobrota, Natalia V. Skorodumova +1
Understanding the reactivity of carbon surfaces is crucial for the development of advanced functional materials. In this study, we systematically investigate the reactivity of grap…
Boron-doped graphene -- DFT study of the role of dopant concentration and oxidation on sodium and aluminium storage applications
Milica S. Ritopečki, Natalia V. Skorodumova, Ana S. Dobrota +1
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is cruc…