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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) ...
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 ...