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AB Initio Calculations of CU N @Graphene (0001) Nanostructures for Electrocatalytic Applications
(Sciendo, 2018)
Substitution of fossil-based chemical processes by the combination of electrochemical reactions driven by sources of renewable energy and parallel use of H 2 O and CO 2 to produce carbon and hydrogen, respectively, can ...
Co-doping with boron and nitrogen impurities in T-carbon
(Elsevier B.V., 2020)
Previously, Ren et al. [Chem. Phys. 518, 69–73, 2019] reported the failure of Boron-Nitrogen (B-N) co-doping as inter B-N bond in T-carbon. In present work, a B-N atom pair is introduced in T-carbon as p-n co-dopant to ...
2D slab models of TiO2 nanotubes for simulation of water adsorption: Validation over a diameter range
(Elsevier B.V., 2020)
Currently a lot of attention is paid to 1D nanomaterials due to their advantages in comparison to bulk materials. They offer broad possibilities of application, including photocatalytic water splitting. Simulations of water ...
Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals
(Sciendo, 2021)
Gallium oxide β-Ga2O3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga2O3 crystal using the B3LYP hybrid exchange-correlation ...
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 ...