Article
Materials Science, Multidisciplinary
W. Gierlotka, A. Debski, S. Terlicka, W. Gasior, M. Peska, J. Dworecka-Wojcik, M. Polanski
Summary: In this study, ab initio calculations were used to investigate the phase diagram and mechanical properties of the Mg-Pt system. A preliminary phase diagram and crystal structure of the MgPt phase were proposed. The results showed that the MgPt phase had the most negative formation free energy change.
JOURNAL OF MATERIALS RESEARCH
(2022)
Article
Chemistry, Physical
Xun-Jian Hu, Yi Yang, Chunju Hou, Tong-Xiang Liang
Summary: Perovskite oxides are versatile materials with rich properties, and recent research has shown that freestanding two-dimensional structures down to the monolayer limit can be prepared. The study reveals that 2D perovskite oxides exhibit abnormal band-gap trends, with a gap value lower than the bulk limit, indicating the presence of an unusual quantum size effect. The electronic properties of 2D perovskite oxides evolve with dimension change, with termination-dependent thermodynamic stability and band splitting contributing to the abnormal trends.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Materials Science, Multidisciplinary
Keisuke Mukai, Ryuta Kasada, Jae-Hwan Kim, Masaru Nakamichi
Summary: In this study, first-principles calculations were performed on 42 existing binary Be intermetallics to find an effective electronic descriptor. The occupied Be p band center relative to the Fermi level was identified as a bulk descriptor, correlating with the Be vacancy formation energy. The bulk descriptor was confirmed to be an experimentally measurable scale, which can accelerate the material development of beryllium intermetallic neutron multipliers.
Article
Electrochemistry
Ende Yu, Yong Pan
Summary: The hydrogen evolution reaction activity of Pmmn borophene structure has been studied using ab-initio calculation. The results show that Pmmn borophene exhibits excellent hydrogen evolution reaction activity due to the enhanced electron transport capacity and unique charge distribution in the adsorbed state.
ELECTROCHIMICA ACTA
(2022)
Article
Chemistry, Physical
Tao Wang, Pan Dong, Jie Li, Yu-Wei You
Summary: Systematic ab initio calculations were performed to investigate the factors affecting the diffusion properties of hydrogen in PdCu alloys. It was found that the diffusion barrier of hydrogen in BCC PdCu alloy is lower than that in FCC PdCu alloy. The interactions among interstitial hydrogen atoms are repulsive in BCC PdCu alloy, while they are attractive in FCC PdCu alloy. These results explain the weaker hydrogen penetration ability in FCC PdCu alloy compared to BCC PdCu alloy.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Mukesh Singh, Alok Shukla, Brahmananda Chakraborty
Summary: In this study, the hydrogen-storage properties of Zr-decorated g-graphyne monolayer were investigated using Density Functional Theory (DFT). The results predict that each Zr atom can adsorb up to seven H2 molecules with a hydrogen gravimetric density of 7.95 wt% and a desorption temperature of 574 K, making it suitable for fuel-cell applications. The strong attachment between decorated Zr atom and graphyne sheet is due to charge transfer, while hydrogen molecules adsorb on Zr decorated graphyne through Kubas type of interactions. The stability of Zr+g-graphyne was confirmed through ab-initio molecular dynamics simulations. Overall, these findings suggest that Zr functionalized on g-graphyne could be a promising solid-state hydrogen storage material.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Materials Science, Multidisciplinary
Mohamed Elsayed, Torsten E. M. Staab, Jakub Cizek, Reinhard Krause-Rehberg
Summary: We studied hydrogen-vacancy interactions in high purity aluminum using positron annihilation spectroscopy (PAS) and ab-initio density functional theory (DFT) calculations. Our experimental results show the formation of complexes between vacancies and hydrogen atoms (V-H pairs) in aluminum samples annealed in a mixture of H2 and Ar gas. Hydrogen absorption immobilizes vacancies, delaying their recovery until around 280 K. On the other hand, monovacancies in Al samples without hydrogen become mobile around 220 K. The formation energy of monovacancies in Al is determined to be 0.62 +/- 0.01 eV, in good agreement with our DFT calculations of 0.63 eV.
Article
Energy & Fuels
Mohamed Amine Lahlou Nabil, Nouredine Fenineche, Ioana Popa, Joan Josep Sunyol
Summary: This study investigates the performance of perovskite-type oxide LaCrO3 for solid hydrogen storage using both numerical and experimental methods. The results show that LaCrO3 exhibits stable properties and a storage capacity of around 4 wt% after hydrogenation. Furthermore, LaCrO3 shows potential advantages compared to other hydrogen storage materials.
Article
Materials Science, Multidisciplinary
Ammar Benamrani, Salah Daoud, Manal M. Abdus Salam, Hamza Rekab-Djabri
Summary: In this study, ab-initio calculations were performed to investigate the equation of state parameters, elastic constants, and thermal properties of Yttrium-Rhodium (YRh) rare earth intermetallic compound. The results show good agreement with experimental data for lattice parameters and theoretical values for elastic constants. The compound is found to be mechanically stable and ductile in its B2 structure. Additionally, thermodynamic properties were studied and it was observed that various quantities exhibit different behaviors with increasing temperature.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Yudong Fu, Zifeng Li, Weihong Gao, Danni Zhao, Zhihao Huang, Bin Sun, Mufu Yan, Guotan Liu, Zihang Liu
Summary: This study reveals the incorporation mechanism of hydrogen into Nb4AlC3 MAX phase using ab initio calculations. The study finds that the interstice of the Nb-Al layer has thermal stability and is the most probable insertion site for hydrogen, while C vacancies and Al vacancies can also serve as possible sites for hydrogen incorporation. The introduction of vacancies significantly increases the hydrogen storage capacity of the MAX phase.
Article
Electrochemistry
F. Ladjailia, L. Mohammedi, Z. Ayat, A. Boukraa, H. Chaib, D. B. Mandjoubi
Summary: This study presents an ab initio electronic structure study of LiAlH4 and Li3AlH6 in their gamma-phase. The electronic band structures and optical properties of both compounds are calculated, showing that γ-LiAlH4 is a semiconductor with an energy bandgap of around 3.82 eV, while γ-Li3AlH6 is a metal-like compound without a noticeable bandgap. Furthermore, γ-Li3AlH6 exhibits better reversibility as an anode in lithium ion cells compared to γ-LiAlH4.
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Michele Pizzochero, Efthimios Kaxiras
Summary: The addition of hydrogen atom to zigzag graphene nanoribbons (ZGNRs) is investigated, revealing the role of pi-magnetism in governing the chemistry of ZGNRs and the influence of chemisorbed hydrogen atom on the pi-magnetism. The peculiar interplay between chemistry and magnetism is established at the zigzag edges of graphene.
Article
Thermodynamics
Yuxiang Zhu, Chong-Wen Zhou, Alexander A. Konnov
Summary: In this study, the reaction kinetics of hydrogen-abstraction reactions from methoxymethanol by various radicals were investigated using high-level ab initio calculations. It was found that the H-abstraction reactions from the secondary carbon atom of methoxymethanol are favored pathways. Different radicals have different rate constants for hydrogen-abstraction reactions at different temperatures.
COMBUSTION AND FLAME
(2021)
Article
Physics, Condensed Matter
M. Shutikova, V. V. Stegailov
Summary: In this paper, point defect formation energies for the cubic phase of magnetite are calculated using the DFT + U method, and the electronic structure calculations and atomic relaxation peculiarities are discussed. The results show that only the cubic phase model with a small band gap and charge disproportionation gives an adequate point defect formation energy.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Yasmine S. Al-Hamdani, Andrea Zen, Dario Alfe
Summary: Molecular hydrogen has the potential to reduce carbon dioxide emissions, but hydrogen gas storage is a major bottleneck. Physisorbing molecular hydrogen at ambient pressure and temperatures is a promising alternative. However, understanding hydrogen adsorption in well-defined nanomaterials remains experimentally challenging.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Environmental Sciences
Amina Laouid, Amine Alaoui Belghiti, Krzysztof Wisniewski, Abdelowahed Hajjaji, Bouchta Sahraoui, Anna Zawadzka
Summary: In this study, the photoluminescence properties of Znq(2) thin films co-doped with different concentrations of DCM were experimentally investigated. The results confirm that the doping affects the intensity of DCM's photoluminescence and demonstrates a complete energy transfer from Znq(2) to DCM. Additionally, the real-time measurement of the sample's lifetime shows differences among the samples. Thus, doping influences the optical properties of Znq(2) and has potential for optoelectronic applications.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Inorganic & Nuclear
El Mahdi Bouabdalli, Mohamed El Jouad, Samira Touhtouh, Abdelowahed Hajjaji
Summary: Phosphate glasses have unique properties that make them applicable in various fields. This study investigated the impact of europium dopant on the structural properties of glass through molecular dynamics simulations, revealing good solubility of europium in the glass matrix.
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
(2023)
Article
Environmental Sciences
El Mokhtar El Hafidi, Abdelhadi Mortadi, Abderrazzak Graich, El Ghaouti Chahid, Said Laasri, Reddad El Moznine, Mohammed Monkade
Summary: The main aim of this study was to develop and monitor an effective industrial wastewater treatment system using sand, fly ash, and hearth ash. The system successfully achieved significant reductions in COD, BOD5, suspended solids, and heavy metals. Impedance measurements across a frequency range of 100 to 1 MHz showed a strong correlation with conventional methods in determining electrical parameters.
ENVIRONMENTAL MONITORING AND ASSESSMENT
(2023)
Article
Chemistry, Physical
M. Rkhis, S. Laasri, S. Touhtouh, F. Belhora, E. K. Hlil, K. Zaidat, S. Obbade, A. Hajjaji
Summary: In this paper, the impact of mechanical treatment on the hydrogenation states of magnesium compounds was investigated using density functional theory (DFT). The results show that strain energy contributions can improve the thermodynamic and kinetic properties of preliminarily hydrogenated magnesium, providing better clues for the development of magnesium-based metal hydrides for hydrogen storage.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Mourad Rkhis, Said Laasri, Samira Touhtouh, El Kebir Hlil, Abdelowahed Hajjaji
Summary: The effect of strain engineering on the electrochemical properties of olivine-based LiMPO4 (M = Co and Ni) was investigated using DFT + U. The results showed that biaxial compressive strain improved the structural stability and reduced the open-circuit voltage of LiCoPO4 (LCP) and LiNiPO4 (LNP) systems. Moreover, the strain also promoted Li+ diffusion and increased electronic conductivity.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Physics, Applied
Fadimatou Ahmadou, Imane Bencheikh, Meryem Bensemlali, Karima Azoulay, Jamal Mabrouki, Hamid Nasrellah, Said Laasri, Rachid Slimani, Souad El Hajjaji
Summary: In recent years, researchers have been exploring the use of biomaterials from various sources for wastewater treatment. This study focuses on using Moringaoleifera pods and kernels powder for removing methylene blue dye from water. The adsorption process follows the pseudo-second-order model, and the adsorbents were characterized using FT-IR, XRD, and SEM. The optimization process determined the optimal conditions for MOPP and MOKP, achieving high removal efficiencies of 98.12% and 96.94% respectively. The chosen model was validated by experimental data, and ANOVA confirmed the high-efficiency adsorbent capacity of the materials.
EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS
(2023)
Proceedings Paper
Materials Science, Multidisciplinary
Rania Anoua, Samira Touhtouh, Mohamed El Jouad, Abdelowahed Hajjaji, Mina Bakasse, Bouchta Sahraoui, Przemyslaw Plociennik, Anna Zawadzka
Summary: The optical characteristics of pomegranate dye were investigated and it was found to have absorption properties in the visible range, making it suitable for energy conversion through light harvesting.
MATERIALS TODAY-PROCEEDINGS
(2022)
Proceedings Paper
Materials Science, Multidisciplinary
Amina Laouid, Amine Alaoui Belghiti, Krzysztof Wisniewski, Abdelowahed Hajjaji, Anna Zawadzka
Summary: In this study, thin films of DCM were grown on glass substrates using vacuum evaporation technique. The surface analysis of the thin films was conducted using atomic force microscopy and Minkowski functional procedure. UV-visible spectroscopy and tauc plot method were used to study the transmittance, absorbance, and gap energy of the films.
MATERIALS TODAY-PROCEEDINGS
(2022)
Proceedings Paper
Materials Science, Multidisciplinary
Abdelkhalk Aboulouard, Benachir Elhadadi, Said Laasri, Mohammed El Idrissi
Summary: In this study, the nanoparticles of titanium dioxide for dye sensitized photovoltaic cells (DSPVs) were successfully synthesized using Flame Spray Pyrolysis (FSP) technique, and their phase structure and ratios were characterized by X-ray diffraction (XRD). The PV performance of cells made by FSP powder was compared with a reference DSPV, revealing lower power conversion efficiency.
MATERIALS TODAY-PROCEEDINGS
(2022)
Proceedings Paper
Materials Science, Multidisciplinary
Abdelkhalk Aboulouard, Mohamed Kadour Atouailaa, Benachir Elhadadi, Meryem Bensemlali, Mustapha Boulghallat, Said Laasri, Mohammed El Idrissi
Summary: In this study, a theoretical investigation of a thiophene derivative based on a non-fullerene electron acceptor is reported using density functional theory (DFT) and time dependent density functional theory (TD-DFT). The research explores the molecular properties, reactivity, and optical features of the engineered molecules. The findings suggest that the designed molecules have low band gaps, excellent optical properties, and high capacity for charge conduction and electron transport.
MATERIALS TODAY-PROCEEDINGS
(2022)
Proceedings Paper
Materials Science, Multidisciplinary
Youssef El Hmamsy, Chouaib Ennawaoui, El Mehdi Laadissi, El Mehdi Loualid, Abdelowahed Hajjaji
Summary: This article discusses the circuit design for electrical devices harvesting energy from vibrations, emphasizing the use of a DC/DC conversion stage to manage the recovered energy and match impedance for optimal sensor performance. It also introduces approaches based on switching converters and proposes an architecture combining a rectifier and a Buck converter. The study demonstrates a significant improvement in energy harvesting efficiency with this design.
MATERIALS TODAY-PROCEEDINGS
(2022)
Article
Engineering, Marine
Zakaria Malki, Chouaib Ennawaoui, Abdelowahed Hajjaji, Mohamed Eljouad, Yahia Boughaleb
Summary: This paper proposes the use of ocean vibratory energy coupled with a smart composite material to harvest maximum power. The study focuses on the design and simulation of a floating harvester energy system, which shows great potential for marine applications.
TRANSACTIONS ON MARITIME SCIENCE-TOMS
(2022)