Browsing by Subject "Density functional theory"
Now showing items 1-10 of 22
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Ab Initio Modeling of the ZnO-Cu(111) Interface
(American Chemical Society, 2021-12-31)The morphology at the catalytically active interfacial site of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for CO2 hydrogenation to methanol is still an open question. In the present study, we employ ab initio density ... -
Adsorption and Activation of CO2on Small-Sized Cu-Zr Bimetallic Clusters
(American Chemical Society, 2021-03-17)Adsorption and activation of CO2 is a key step in any chemical reaction, which aims to convert it to other useful chemicals. Therefore, it is important to understand the factors that drive the activation process and also ... -
Ag-S Type Quantum Dots versus Superatom Nanocatalyst: A Single Sulfur Atom Modulated Decarboxylative Radical Cascade Reaction
(American Chemical Society, 2023-04-06)The preparation of high-nuclearity silver nanoclusters in quantitative yield remains exclusive and their potential applications in the catalysis of organic reactions are still undeveloped. Here, we have synthesized a quantum ... -
Alloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles study
(Elsevier Ltd, 2018)We present density functional theory (DFT) based comprehensive study of two-dimensional (2D) alloyed monolayers of noble metals (AgCu, AgPt, AgAu, AuCu, AuPt and CuPt) in hexagonal phase within numerical atomic orbitals ... -
Dithiophosphonate Anchored Heterometallic (Ag(I)/Fe(II)) Molecular Catalysts for Electrochemical Hydrogen Evolution Reaction
(American Chemical Society, 2022-08-12)The dichalcogenide ligated molecules in catalysis to produce molecular hydrogen through electroreduction of water are rarely explored. Here, a series of heterometallic [Ag4(S2PFc(OR)4] [where Fc = Fe(?5-C5H4)(?5-C5H5), R ... -
Does Water Play a Crucial Role in the Growth of ZnO Nanoclusters in ZnO/Cu Catalyst?
(American Chemical Society, 2023-05-04)The catalytically active configuration of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for methanol synthesis from CO2 is still not clear. In this study, we employ density functional theory based methods to shed light ... -
Electronic properties and STM images of vacancy clusters and chains in functionalized silicene and germanene
(Elsevier B.V., 2017)Electronic properties and STM topographical images of X (=F, H, O) functionalized silicene and germanene have been investigated by introducing various kind of vacancy clusters and chain patterns in monolayers within density ... -
Electronic, Mechanical, and Dielectric Properties of Two-Dimensional Atomic Layers of Noble Metals
(Springer New York LLC, 2017)We present density functional theory-based electronic, mechanical, and dielectric properties of monolayers and bilayers of noble metals (Au, Ag, Cu, and Pt) taken with graphene-like hexagonal structure. The Au, Ag, and Pt ... -
First principles study of 2D ring-Te and its electrical contact with a topological Dirac semimetal
(Royal Society of Chemistry, 2023-02-10)In recent years, researchers have manifested their interest in two-dimensional (2D) mono-elemental materials of group-VI elements because of their excellent optoelectronic, photovoltaic and thermoelectric properties. Despite ... -
Hydrogen-impurity-induced unconventional magnetism in semiconducting molybdenum ditelluride
(American Physical Society, 2023-04-28)Layered transition-metal dichalcogenides are proposed as building blocks for van der Waals heterostructures due to their graphenelike two-dimensional structure. For this purpose, a magnetic semiconductor could represent ...
