3 papers
cond-mat.mtrl-sci2026
A DFT study of B-doped graphene as a metal-anchor: effects of oxidation and strain
Nikola VeliÄkoviÄ, 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…
cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2026
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…