ListarINAM_Articles por tema "density functional theory"
Mostrando ítems 1-4 de 4
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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 ... -
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 ...