84 citations · 336 across the 28 of their papers we have counts for
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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…
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…
Surface Pourbaix plots of M@N4-graphene single-atom electrocatalysts from Density Functional Theory thermodynamic modelling
Ana S. Dobrota, Natalia V. Skorodumova, Slavko V. Mentus +1
Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH-electrode p…
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…