126 citations · 561 across the 24 of their papers we have counts for
26 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…
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…
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…
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…
Electrochemical reduction of thin graphene-oxide films in aqueous solutions: restoration of conductivity
Dalibor Karačić, Sanjin J. Gutić, Borislav Vasić +4
Graphene oxide finds applications in different fields of science, including energy conversion. Electrochemical reduction of graphene oxide (GO) significantly improves its conductiv…
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…
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…
Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support
Igor A. Pašti, Börje Johansson, Natalia V. Skorodumova
Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desir…
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…
Atomic adsorption on graphene with a single vacancy: systematic DFT study through the Periodic Table of Elements
Igor A. Pašti, Aleksandar Jovanović, Ana S. Dobrota +3
Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivit…
Lattice mismatch as the descriptor of segregation, stability and reactivity of supported thin catalyst films
Edvin Fako, Ana S. Dobrota, Igor A. Pašti +3
Increasing demand and high prices of advanced catalysts motivate a constant search for novel active materials with reduced content of noble metals. The development of thin films an…
Multi-polaron solutions, nonlocal effects and internal modes in a nonlinear chain
N. Bondarenko, O. Eriksson, N. V. Skorodumova +1
Multipolaron solutions were studied in the framework of the Holstein one-dimensional molecular crystal model. The study was performed in the continuous limit where the crystal mode…
Spin-polaron formation and magnetic state diagram in La doped
N. Bondarenko, Y. Kvashnin, J. Chico +3
(LCMO) has been studied in the framework of density functional theory (DFT) using Hubbard-U correction. We show that the formation of spin-polarons of different…
Polaron mobility in oxygen-deficient and lithium doped tungsten trioxide
N. Bondarenko, O. Eriksson, N. V. Skorodumova
Electron localization and polaron mobility in oxygen deficient as well as Li doped monoclinic tungsten trioxide have been studied. We show that small polarons formed in the presenc…
Charging of Cu atom on Mo supported thin films of ScN, MgO and NaF
Pjotrs A. Žguns, Michael Wessel, Natalia V. Skorodumova
Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the me…
KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations
Mikael Leetmaa, Natalia V. Skorodumova
KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, t…
A molecular mechanism for the water-hydroxyl balance during wetting of TiO2
M. Amft, L. E. Walle, D. Ragazzon +4
We show that the formation of the wetting layer and the experimentally observed continuous shift of the H2O-OH balance towards molecular water at increasing coverage on a TiO2(110)…
Does H2O improve the catalytic activity of Au1-4/MgO towards CO oxidation?
Martin Amft, Natalia V. Skorodumova
The present density functional theory study addresses the question whether the presence of H2O influences the catalytic activity of small gold clusters, Au1-4/MgO(100), towards the…
Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions
Martin Amft, Sébastien Lebègue, Olle Eriksson +1
We performed a systematic density functional study of the adsorption of copper, silver, and gold adatoms on graphene, especially accounting for van der Waals interactions by the vd…