Search
Now showing items 1-9 of 9
2d slab models of nanotubes based on tetragonal tio2 structures: Validation over a diameter range
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
One-dimensional nanomaterials receive much attention thanks to their advantageous properties compared to simple, bulk materials. A particular application of 1D nanomaterials is pho-tocatalytic hydrogen generation from ...
Water Splitting on Multifaceted SrTiO3 Nanocrystals: Computational Study
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
Recent experimental findings suggest that strontium titanate SrTiO3 (STO) photocatalytic activity for water splitting could be improved by creating multifaceted nanoparticles. To understand the underlying mechanisms and ...
Vacancy defects in Ga2O3: First-principles calculations of electronic structure
(Multidisciplinary Digital Publishing Institute (MDPI), 2021)
First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2 O3 crystals. Hybrid exchange– correlation functional B3LYP within the ...
Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study
(MDPI, 2022)
The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by ...
Theoretical study on hydrogen storage capacity of expanded h-BN systems
(Elsevier, 2017)
In this work, the hydrogen storage capacity of the expanded hexagonal Boron Nitride (eh-BN) systems has been presented. We have employed a new equation of state (EOS) for hydrogen gas to figure out the hydrogen density ...
Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling
(MDPI, 2022)
Sr-doped lanthanum scandate La1−xSrxScO3−δ (LSS) is a promising perovskite-type material for electrochemical applications such as proton conductors. Oxygen vacancy is a common defect in ABO3-type perovskites. It controls ...
Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum
(MDPI, 2022)
Various photocatalysts are being currently studied with the aim of increasing the photocatalytic efficiency of water splitting for production of hydrogen as a fuel and oxygen as a medical gas. A noticeable increase of ...
Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies
(MDPI, 2023)
While the bulk strontium titanate (STO) crystal characteristics are relatively well known, ultrathin perovskites’ nanostructure, chemical composition, and crystallinity are quite complex and challenging to understand in ...
Theoretical Study on (n,n)-Nanotubes Rolled-up from B/N Substituted Me-Graphene
(MDPI, 2023)
In this work, the (𝑛,𝑛) -type nanotube systems rolled up from the B/N substituted Me-graphene (i.e., Me-CBNT and Me-CNN, respectively) were investigated with the aid of the density functional theory (DFT). Due to the ...