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Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
(MDPI, 2021)
D.B., M.K. and A.K. acknowledge access to Piz Daint at the Swiss National Supercomputing Centre, Switzerland (CSCS) under the project ID sm02. The experiment at the MAX IV synchrotron was performed within the project ...
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 ...
Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications
(MDPI, 2022)
Transition metal dichalcogenide (TMD) MoS2 and WS2 monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) ...
Influence of Au, Ag, and Cu Adatoms on Optical Properties of TiO2 (110) Surface: Predictions from RT-TDDFT Calculations
(MDPI, 2022)
In this paper, real-time time-dependent density-functional theory (RT-TDDFT) calculations are performed to analyze the optical property and charge transitions of a single noble metal atom deposited on rutile TiO2 (110) ...
Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces
(MDPI, 2022)
We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In ...
CO2 and CH2 Adsorption on Copper-Decorated Graphene: Predictions from First Principle Calculations
(MDPI, 2022)
Single-layer graphene decorated with monodisperse copper nanoparticles can support the size and mass-dependent catalysis of the selective electrochemical reduction of CO2 to ethylene (C2 H4 ). In this study, various active ...
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
(MDPI, 2022)
We performed predictive hybrid-DFT computations for PbTiO3, BaTiO3, SrTiO3, PbZrO3 and SrZrO3 (001) surfaces, as well as their BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) heterostructures. According to our hybrid-DFT ...
Unraveling the interlayer and intralayer coupling in two-dimensional layered MoS2 by X-ray absorption spectroscopy and ab initio molecular dynamics simulations
(Elsevier, 2023)
Understanding interlayer and intralayer coupling in two-dimensional layered materials (2DLMs) has fundamental and echnological importance for their large-scale production, engineering heterostructures, and development of ...
Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications
(MDPI, 2023)
Chalcopyrites are ternary semiconductor compounds with successful applications in photovoltaics. Certain chalcopyrites are well researched, yet others remain understudied despite showing promise. In this study, we use ab ...