| 1. |
- Benhouria, Y., et al.
(författare)
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Carbides-anti-perovskites Mn3(Sn, Zn)C : Potential candidates for an application in magnetic refrigeration
- 2020
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Ingår i: Physica. E, Low-Dimensional systems and nanostructures. - : Elsevier BV. - 1386-9477 .- 1873-1759. ; 124
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Tidskriftsartikel (refereegranskat)abstract
- In the present study, the combination of the First-principles density functional theory (DFT) calculations and Monte Carlo (MC) methods are investigated on the structural, magneto-electronic and magneto-caloric properties of the anti-perovskite carbides Mn3XC with X = Sn, Zn. Firstly, the electronic band structure and total/partial density of state of both Mn3SnC and Mn3ZnC are computed and compared to other theoretical and experimental works. Our results reveal that both Mn3SnC and Mn3ZnC structures exhibit a metallic behavior and the valence (VB) and conduction (CB) bands overlap considerably. Additionally, the magnetic and magneto-caloric properties including heat capacity (C), the entropy change (ΔS), adiabatic temperature (ΔT) and the refrigerant capacity (RC) were studied under the magnetic field ranging between 0 and 5 T for both anti-perovskites. Our findings suggest that both anti-perovskite carbide (Mn3SnC and Mn3ZnC) can act as an effective substrate for magnetic refrigeration.
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| 2. |
- Khossossi, Nabil, et al.
(författare)
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Exploring the Possibility of beta-Phase Arsenic-Phosphorus Polymorph Monolayer as Anode Materials for Sodium-Ion Batteries
- 2020
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Ingår i: Advanced Theory and Simulations. - : Wiley-VCH Verlag. - 2513-0390. ; 3:8
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Tidskriftsartikel (refereegranskat)abstract
- Graphite anode have shown commercial success for over two decades, since the start of their use in commercial Li-ion batteries, due to their high practical specific capacity, conductivity, and low lithiation potential. Graphite is to a large extent thermodynamically unfavorable for sodium-ion intercalation and thus limits advancement in Na-ion batteries. In this work, a beta-phase arsenic-phosphorus monolayer is studied, which has recently been predicted to have semiconducting behavior and to be dynamically stable. First-principles calculations based on density functional theory are used to explore the role of beta-AsP monolayer as a negative electrode for Na-ion batteries. Cohesive energy, phonon spectrum, and molecule dynamics simulations confirm the thermodynamic stability and the possibility of experimentally synthesizing this material. The Na-ion adsorption-energies are found to be high (>-1.2 eV) on both sides (As- and P-side). The ultra-fast energy barriers for Na (0.046/0.053 V) over both sides imply high diffusion of Na-ions on the surfaces of beta-AsP. During the evaluation of Na-ion anode performance, the fully sodiated state is found to be Na2AsP, which yields a high theoretical-specific capacity of 506.16 mAh g(-1)and low average sodiation potential of 0.43 V versus Na/Na+.
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| 3. |
- Khossossi, Nabil, et al.
(författare)
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Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide
- 2020
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Ingår i: Sustainable Energy & Fuels. - : Royal Society of Chemistry (RSC). - 2398-4902. ; 4:9, s. 4538-4546
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- Solid-state systems serve as a candidate for clean energy applications driven by current technological demands. In this effort, density functional theory (DFT) has become a valuable asset to investigate the intrinsic electronic properties and holds a substantial promise for guiding the discovery of new materials. Herein, we have investigated the Li and Na decorated 2D boron phosphide (BP) monolayer as a potential candidate for hydrogen storage due to its lightweight and structural stability. Li and Na adatoms prefer to adsorb at the center of the hexagon with the binding energies 0.36 and 0.26 eV, respectively. The thermodynamic stabilities of BP monolayer in cases of 4Li@BP and 4Na@BP systems were evaluated at room temperature using ab initio molecular dynamics (AIMD) simulations. The study of the electronic structure revealed that the semiconducting BP sheets become metallic after the adatom adsorption. It was found that the dispersed Li and Na atoms on the monolayer surface significantly increase both the hydrogen binding energies and the hydrogen storage capacities. With one-sided coverage of Li and Na atoms, four H2 molecules were adsorbed with a gravimetric capacity of 4.917 and 4.558 wt%, respectively. For double-sided adatom coverage, a total of 16H2 molecules was captured around 4Li@BP and 4Na@BP complex with a gravimetric capacity of 7.402 and 6.446 wt%, respectively. These results suggest that boron phosphide (BP) can act as an effective substrate for H2 storage by carefully engineering it with metal decoration.
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| 4. |
- Khossossi, Nabil, et al.
(författare)
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Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteries
- 2020
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Ingår i: ACS Applied Energy Materials. - : American Chemical Society (ACS). - 2574-0962. ; 3:8, s. 7306-7317
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Tidskriftsartikel (refereegranskat)abstract
- The emergence of compact lithium-sulfur (Li-S) batteries with improved performances is becoming one of the most desirable aspects of future energy technologies. Beyond Li-ion batteries, Li-S is of great relevance to follow as it adapts to the specificity of each application. It is among the most suitable elements for high-performance energy storage systems, given its high theoretical capacity (1674 mA h g(-1)) and energy density (2600 W h kg(-1)) relative to Li-ion batteries (300 W h kg(-1)). Nevertheless, the high-cell polarization and the shuttle effect constitute an enormous challenge toward the concrete applications of Li-S batteries. In the framework of this work, density functional theory calculations have been carried out to analyze the potential of h-BAs nanosheets as a promising host material for Li-S batteries. Binding and electronic characteristics of lithium polysulfides (LiPSs) adsorbed on h-BAs surface have been explored. Reported findings highlight the potential of the hBAs monolayer as a moderate host material, given that the binding energies of different LiPSs vary from 0.47 to 3.55 eV. More detailed analysis of the complex binding mechanisms is carried out by investigating the components of van der Waals physical/chemical interactions. The defected surface of the h-BAs monolayer has optimum binding energies with LiPSs for Li-S batteries. All these findings provide valuable insights into the binding and electronic characteristics of the h-BAs monolayer as a moderate host material for Li-S batteries.
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| 5. |
- Khossossi, Nabil, et al.
(författare)
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Recent progress of defect chemistry on 2D materials for advanced battery anodes
- 2020
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Ingår i: Chemistry - An Asian Journal. - : Wiley. - 1861-4728 .- 1861-471X. ; 15:21, s. 3390-3404
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Forskningsöversikt (refereegranskat)abstract
- The rational design of anode materials plays a significant factor in harnessing energy storage. With an in-depth insight into the relationships and mechanisms that underlie the charge and discharge process of two-dimensional (2D) anode materials. The efficiency of rechargeable batteries has significantly been improved through the implementation of defect chemistry on anode materials. This mini review highlights the recent progress achieved in defect chemistry on 2D materials for advanced rechargeable battery electrodes, including vacancies, chemical functionalization, grain boundary, Stone Wales defects, holes and cracks, folding and wrinkling, layered von der Waals (vdW) heterostructure in 2D materials. The defect chemistry on 2D materials provides numerous features such as a more active adsorption sites, great adsorption energy, better ions-diffusion and therefore higher ion storage, which enhances the efficiency of the battery electrode.
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| 6. |
- Singh, Deobrat, et al.
(författare)
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Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal-semiconductor hybrid 2D materials
- 2020
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Ingår i: Catalysis Science & Technology. - : ROYAL SOC CHEMISTRY. - 2044-4753 .- 2044-4761. ; 10:10, s. 3279-3289
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Tidskriftsartikel (refereegranskat)abstract
- The present work systematically investigates the structural, electronic, and optical properties of a MoS2/Si2BN heterostructure based on first-principles calculations. Firstly, the charge transport and optoelectronic properties of MoS2 and Si2BN heterostructures are computed in detail. We observed that the positions of the valence and conduction band edges of MoS2 and Si2BN change with the Fermi level and form a Schottky contact heterostructure with superior optical absorption spectra. Furthermore, the charge density difference profile and Bader charge analysis indicated that the internal electric field would facilitate the separation of electron-hole (e(-)/h(+)) pairs at the MoS2/Si2BN interface and restrain the carrier recombination. This work provides an insightful understanding about the physical mechanism for the better photocatalytic performance of this new material system and offers adequate instructions for fabricating superior Si2BN-based heterostructure photocatalysts.
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