Cited by DFT/TDDFT study of electronic, structural and optical properties of RbPbBr3/RbSnBr3 and RbXBr3/RbXBr2Cl (X = Pb, Sn) heterostructures

Exploring modeling techniques for predicting band gaps of Doped-ZnO: A Machine learning approach DOI

Hajar Lamouadene,

Majid EL Kassaoui,

M. El Yadari

et al.

Chemical Physics, Journal Year: 2025, Volume and Issue: 591, P. 112603 - 112603

Published: Jan. 5, 2025

Language: Английский

Citations

Graphene interface modification to improve efficiency and stability at MAPbI3/ZnO interface for perovskite solar cells: A first-principles study DOI

Zhang Zhang, Lin Li, Shan Gao

et al.

Solar Energy, Journal Year: 2025, Volume and Issue: 287, P. 113236 - 113236

Published: Jan. 4, 2025

Language: Английский

Citations

Revealing the potential of a C6BN/black phosphorene nanocomposite as an anode material for sodium-ion batteries by atomistic simulation: DFT and AIMD DOI

Zouhir Mansouri, Zineb El Kacemi, Majid EL Kassaoui

et al.

Journal of Power Sources, Journal Year: 2024, Volume and Issue: 615, P. 235099 - 235099

Published: July 27, 2024

Language: Английский

Citations

Machine learning prediction of small molecule passivators and their impacts on the passivation and photocatalytic performance of organic-inorganic hybrid perovskite interfaces DOI

Yan Cai, Zhentao Bai,

Changcheng Chen

et al.

Energy Materials, Journal Year: 2025, Volume and Issue: 5(5)

Published: Feb. 18, 2025

Organic-inorganic hybrid perovskite materials show great potential in photocatalysis and solar cells due to their excellent photoelectric properties, while interface defects affect photocatalytic performance stability. In this study, machine learning techniques were used perform preliminary screening prediction of high-performance passivation molecules (PMs), density functional theory was investigate the effect PMs on interfacial performance. It found that presence different chemical bonds between can significantly change properties. Therefore, CO2 reduction reaction explored. When present N-Pb at interface, is reduced CH3OH, S-Pb selectively generate CH2O from CO2, making O-containing carbonyl compounds. The autocatalytic organic compounds poor not easy occur. This study combines performance, providing a new approach for selective catalysis interfaces.

Language: Английский

Citations

Computational prediction of fibrous red phosphorene as an emerging potential anode for sodium-ion batteries DOI

Fatima Ezzahra Khatta,

Zouhir Mansouri, Youness Kaddar

et al.

Journal of Energy Storage, Journal Year: 2025, Volume and Issue: 114, P. 115860 - 115860

Published: Feb. 18, 2025

Language: Английский

Citations

Engineering bilayer GeSe/BiOI S-scheme heterojunction for solar-driven water-splitting hydrogen evolution DOI

Nianjun Luo,

Wenyi Tang, Biao Wang

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 127, P. 521 - 529

Published: April 15, 2025

Language: Английский

Citations

Intracellular and extracellular stiffness regulation in osteosarcoma: Overcoming mechano-immune checkpoints to enhance anti-osteosarcoma immunity DOI

Linbang Wang,

Ziyu Wang, Xuan Fu

et al.

Chemical Engineering Journal, Journal Year: 2025, Volume and Issue: unknown, P. 162930 - 162930

Published: April 1, 2025

Citations

Enhancement of Arc Erosion Resistance in AgCuO Electrical Contact Materials through Rare Earth Element Doping: First-Principles and Experimental Studies DOI

Haitao Wang, Yanling Wang, Jingqin Wang

et al.

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(16), P. 12627 - 12627

Published: Aug. 10, 2023

To investigate the stability and electrical physical properties of undoped CuO doped with rare earth elements, electronic structures elastic constants were calculated using first-principles density functional theory. Additionally, experimental verification was carried out on AgCuO AgCuO-X (La, Ce, Y) contacts, which prepared sol–gel powder metallurgy methods. The contacts tested under an 18 V/15 A DC resistive load JF04D contact material testing system. Arc parameters analyzed, three-dimensional surface profilometry scanning electron microscopy used to study altered erosion morphology electrically contacted materials; moreover, potential mechanisms behind their arc behavior investigated in depth. results demonstrate that doping elements can improve conductivity optimize parameters, enhance resistance erosion. Notably, AgCuO-Ce exhibited highest least amount transfer; it had excellent time energy resulting best This provides a theoretical basis for screening performance materials offers new ideas scientific references this field.

Language: Английский

Citations

Unveiling the Photocatalytic Potential of BiAgOS Solid Solution for Hydrogen Evolution Reaction DOI

Oumaima Ben Abdelhadi,

Majid EL Kassaoui, Hajar Moatassim

et al.

Nanomaterials, Journal Year: 2024, Volume and Issue: 14(23), P. 1869 - 1869

Published: Nov. 22, 2024

The growing emphasis on green energy has spurred momentum in research and development within the field of photocatalytic materials, particularly for hydrogen production. Among most abundant oxides Earth, oxychalcogenides stand out their cost-effectiveness ease synthesis. In this context, we present an investigation potential use BiAgOS as efficient photocatalyst generation. Utilizing density functional theory ab initio molecular dynamics (AIMD) simulations, computed its physical properties assessed performance. Specifically, using Heyd-Scuseria-Ernzerhof corrections, our calculations yielded appropriate electronic gap ~1.47 eV necessary driving water-splitting reaction. Additionally, obtained a very high optical absorption coefficient ~5 × 10

Language: Английский

Citations

DFT/TDDFT study of electronic, structural and optical properties of RbPbBr3/RbSnBr3 and RbXBr3/RbXBr2Cl (X = Pb, Sn) heterostructures DOI

Yadollah Safaei Ardakani,

Mahmood Moradi

Indian Journal of Physics, Journal Year: 2024, Volume and Issue: 98(12), P. 3999 - 4010

Published: April 13, 2024

Language: Английский

Citations