N. Khossossi
40 records found
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Hydrogen generation and related energy applications heavily rely on the hydrogen evolution reaction (HER), which faces challenges of slow kinetics and high overpotential. Efficient electrocatalysts, particularly single-atom catalysts (SACs) on two-dimensional (2D) materials, are
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2D Ge2Se2P4 Monolayer
A Versatile Photocatalyst for Sustainable Water Splitting
This study aims to identify photo-/electrocatalysts that can enhance the oxygen evolution reaction (OER), hydrogen evolution reaction (HER), and oxygen reduction reaction (ORR), which are of utmost importance in electro-/photochemical energy systems, such as solar energy, fuel ce
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Lithium–sulfur (Li–S) batteries, renowned for their potential high energy density, have attracted attention due to their use of earth-abundant elements. However, a significant challenge lies in developing suitable materials for both lithium-based anodes, which are less prone to l
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Enhanced band gap energy of one-pot mechano-synthesized Ag3PO4 for Orange G photodegradation under visible light irradiation
An in-depth experimental and DFT studies
The present study highlights the efficiency of Ag3PO4 photocatalyst with a band gap of 2.25 eV, synthesized by a green and one-pot simple mechanochemical method, towards photodegradation of orange G under visible irradiation. The phase structure, morphology,
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Empowering lithium-ion batteries
The potential of 2D o-Al2N2 as an exceptional anode material through DFT analysis
Finding an appropriate new anode material with high electrochemical performance for lithium-ion batteries (LIBs) is considered one of the significant challenges for both the academic and industrial research communities. Herein, we propose to explore the efficiency of a newly desi
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Two-dimensional (2D) Janus monolayers, distinguished by their intrinsic vertical electric fields, emerge as highly efficient and eco-friendly materials for advancing the field of hydrogen evolution reactions (HER). In this study, we explore, for the first time, the potential viab
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Owing to their ecological integrity, non-toxicity, and outstanding performances, Double-Halide perovskites have been vigorously promoted as sustainable alternatives for thermoelectric and photovoltaic applications. In this context, we have systematically explored the structural a
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Graphyne-based membrane as a promising candidate for Li-Battery electrodes protection
Insight from atomistic simulations
All-solid electrolytes could lead to a technological breakthrough in the performance of all-solid-state batteries when combined with a lithium-metal anode. However, the use of a lithium-metal anode presents several challenges, such as dendrite growth, interface electrochemical st
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An attractive approach to mitigate hydrogen embrittlement (HE) is to use nano-sized particles to immobilize hydrogen. However, the atomic scale relationship between different particle-matrix characteristics in aluminum alloys and the susceptibility to HE is unknown. In this study
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Through a density functional theory-driven survey, a comprehensive investigation of two-dimensional (2D) Janus aluminum-based monochalcogenides (Al2XY with X/Y = S, Se, and Te) has been performed within this study. To begin with, it is established that the examined pha
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A primary concern towards achieving a robust and sustainable water-splitting strategy consists in the development and designing of non-precious hydrogen evolution electrocatalysts capable of operating at relatively high current densities. In the present density functional theory
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Halide-based double perovskites have recently been promoted as high-performing semiconductors for photovoltaic and thermoelectricity applications owing to their outstanding efficiency, non-toxicity and ecological stability. In the framework of this research, we have systematicall
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We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and conduction. The structure is similar to
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Promising flexible electrochemical energy storage systems (EESSs) are currently drawing considerable attention for their tremendous prospective end-use in portable self-powered electronic devices, including roll-up displays, and “smart” garments outfitted with piezoelectric patch
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Through density functional theory (DFT)-based computations, a systematic exploration of the newly predicted 2D phosphorene allotrope, namely holey-phosphorene (HP), is carried out. It is revealed that HP shows a semiconducting nature with an indirect bandgap of 0.83 eV upon Perde
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Organic electrode materials are becoming increasingly important as they reduce the C-footprint as well as the production cost of currently used and studied rechargeable batteries. With increasing demand for high-energy-density devices, over the past few decades, various innovativ
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Computational design of new two-dimensional materials constitutes an effective and promising approach in the development and exploration of a wide range of emerging applications such as optoelectronics, photocatalysis, energy storage, and conversion. Within the framework of this
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Janus Aluminum Oxysulfide Al2OS
A promising 2D direct semiconductor photocatalyst with strong visible light harvesting
Hydrogen production via solar light-driven water dissociation has been regarded as an artificial and effective process to overcome the environmental problem as well as solving the current energy crisis. In this regard, numerous works have mainly been devoted to developing the app
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To achieve the high-rate efficiency in a electrochemical energy storage technologies, it is vital for the battery anode to be electronically as well as ionically conductive. Such a requirement has boosted the survey of three-dimensional (3D) porous networks made up of light-weigh
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