3 papers
cond-mat.mtrl-sci2026
Engineering Electrochromism in Ni-Deficient NiO through Defect, Dopant, and Strain Coupling
Katarina JakovljeviÄ, Ana S. Dobrota, Igor A. PaÅ¡ti +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…
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…