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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 ...
Influence of Stress on Electronic and Optical Properties of Rocksalt and Wurtzite MgO–ZnO Nanocomposites with Varying Concentrations of Magnesium and Zinc
(MDPI, 2022)
The structural, electronic and optical properties of stressed MgO–ZnO nanocomposite alloys with concentrations of Zn and Mg varying from 0.125 to 0.875 were studied using ab initio simulations. Two crystal structures are ...
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 ...
Electronic and Optical Properties of Rocksalt Mg1−xZnxO and Wurtzite Zn1−xMgxO with Varied Concentrations of Magnesium and Zinc
(MDPI, 2022)
The structural, electronic and optical properties of rocksalt Mg (Formula presented.) Zn (Formula presented.) O and wurtzite Zn (Formula presented.) Mg (Formula presented.) O with the concentration of Zn and Mg varying ...
N-Graphene Sheet Stacks/Cu Electrocatalyst for CO2 Reduction to Ethylene
(MDPI, 2022)
Renewable energy resources (wind, solar) are unpredictable, so it is wise to store the electricity they generate in an energy carrier X. Various PtX (power to useful energy-intensive raw material such as hydrogen, synthetic ...