Listar por tema "density functional theory"
Mostrando ítems 1-15 de 15
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A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction
Frontiers Media (2022)In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic ... -
Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4
Elsevier (2022-10-30)Manganese tungstate (MnWO4) compounds have gathered tremendous interest in the research community due to their wide range of applications. Herein, we show a comprehensive experimental, theoretical and computational study ... -
Catalysis Meets Spintronics; Spin Potentials Associated with Open-Shell Orbital Configurations Enhance the Activity of Pt3Co Nanostructures for Oxygen Reduction: A Density Functional Theory Study
American Chemical Society (2020)One of the main obstacles in the implementation of hydrogen fuel cells (HFC) lies in the efficiency loss due to the overpotential of the oxygen reduction reaction (ORR). Nowadays, the best catalysts for cathodes in HFC are ... -
Catalytic Hydrogenation of Azobenzene in the Presence of a Cuboidal Mo3S4 Cluster via an Uncommon Sulfur-Based H2 Activation Mechanism
American Chemical Society (2021)Azobenzene hydrogenation is catalyzed under moderate conditions by a cuboidal Mo3(μ3-S)(μ-S)3 diamino complex via a cluster catalysis mechanism. Dihydrogen activation by the molecular [Mo3(μ3-S)(μ-S)3Cl3(dmen)3]+ cluster ... -
Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation
Elsevier (2020-04-15)The surface morphology of the materials is known to have significant influence on the overall photocatalytic performance. Therefore, identifying the corresponding electronic structures associated with the surface redox ... -
Correlation between structural and electronic order-disorder effects and optical properties in ZnO nanocrystals
Royal Society of Chemistry (2014-10)The correlation between structural and electronic order–disorder effects in understanding the optical properties of flower-like ZnO nanocrystals synthesized by the microwave-assisted hydrothermal method at low temperatures ... -
Cuboidal Mo3S4 Clusters as a Platform for Exploring Catalysis: A Three-Center Sulfur Mechanism for Alkyne Semihydrogenation
American Chemical Society (2018-08-03)We report a trinuclear Mo3S4 diamino cluster that promotes the semihydrogenation of alkynes. Based on experimental and computational results, we propose an unprecedented mechanism in which only the three bridging sulfurs ... -
Evidence for the formation of metallic In after laser irradiation of InP
AIP Publishing (2019-07-12)Structural and electronic changes induced by laser irradiation are currently of interest owing to the possibility to tune the mechanical, optical, and transport properties of the irradiated materials. In this work, we ... -
First principle investigation of the exposed surfaces and morphology of β-ZnMoO4
AIP Publishing (2019-12-17)Crystal shape is a critical determinant of the physical and chemical properties of crystalline materials; hence, it is the challenge of controlling the crystal morphology in a wide range of scientific and technological ... -
In situ growth of Ag nanoparticles on alpha-Ag2WO4 under electron irradiation: probing the physical principles
IOP Publishing Ltd (2016-04)Exploiting the plasmonic behavior of Ag nanoparticles grown on α-Ag2WO4 is a widely employed strategy to produce efficient photocatalysts, ozone sensors, and bactericides. However, a description of the atomic and electronic ... -
Magnetism and Heterogeneous Catalysis: In Depth on the Quantum Spin-Exchange Interactions in Pt3M (M = V, Cr, Mn, Fe, Co, Ni, and Y)(111) Alloys
American Chemical Society (2020-11-11)Bimetallic Pt-based alloys have drawn considerable attention in the last decades as catalysts in proton-exchange membrane fuel cells (PEMFCs) because they closely fulfill the two major requirements of high performance and ... -
Origin of discrete donor–acceptor pair transitions in 2D Ruddlesden–Popper perovskites
American Institute of Physics (2024)Two-dimensional (2D) van der Waals nanomaterials have attracted considerable attention for potential use in photonic and light–matter applications at the nanoscale. Thanks to their excitonic properties, 2D perovskites are ... -
Origin of photovoltage in perovskite solar cells probed by first-principles calculations
(2018-06-04)Hybrid halide perovskite solar cells hold great potential for photovoltaic applications, but suffer, however, from anomalous current density-voltage characteristics. With a view to further understanding the performance of ... -
Stabilization of Black FAPbI3 Perovskite by Interaction with the Surface of the Polymorphic Phase α-PbO
Wiley-VCH GmbH (2023-02-03)The black phase of formamidinium lead iodide, FAPbI3, is optically active and promising for optoelectronics applications. However, it is difficult to synthesize and stabilize at room temperature since it thermodynamically ... -
Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation
American Chemical Society (2019-07-09)In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The ...