Zobrazeno 1 - 10
of 1 713
pro vyhledávání: '"Assadi, M"'
Autor:
Suraj, Kabir S., Assadi, M. Hussein N.
Publikováno v:
Volume 44: Energy Transitions toward Carbon Neutrality: Part VII, 2024
We employ accurate density functional theory calculations to examine the electronic structure of three Ni/SrO$_2$ nanostructures containing single-layer, bilayer and four-layer Ni nanosheets. The single Ni layer interacts strongly with the topmost ox
Externí odkaz:
http://arxiv.org/abs/2412.09071
Publikováno v:
Computational Design of Battery Materials, 2024
The participation of oxygen or other anionic species in redox activities in cathode materials for lithium and sodium-ion battery systems is known to play a role in governing the useful capacity of these batteries. Directly probing anionic redox mecha
Externí odkaz:
http://arxiv.org/abs/2408.09942
Publikováno v:
Chemical Physics Letters, 2022, Volume 801, 139694
Using density functional calculations, we examine insertion/extraction of Mg ions in Mg3Bi2, an interesting Mg-ion battery anode. We found that a (1 1 0) facet is the most stable termination. Vacating a Mg2+ ion from the octahedral site is more favou
Externí odkaz:
http://arxiv.org/abs/2209.11513
Publikováno v:
Ind. Eng. Chem. Res. 2014, 53, 10, 3861-3864
The scarcity of fossil fuels as carbon resources has motivated the steelmaking industry to search for new carbon sources such as end-of-life polymeric products. Using $\textit{ab initio}$ molecular dynamics simulation, we demonstrate that 41% of poly
Externí odkaz:
http://arxiv.org/abs/2204.08706
Publikováno v:
Journal of Analytical and Applied Pyrolysis 110, 318-321, 2014
Using molecular dynamics simulation, we present a comprehensive study of the volatile thermal degradation of high-density polyethylene (HDPE) across a temperature range of 300 K to 1823 K. We find that degradation at temperatures higher than $\sim$ 1
Externí odkaz:
http://arxiv.org/abs/2204.08253
Publikováno v:
Eur. Phys. J. Plus (2022) 137: 21
Through comprehensive density functional calculations, we predict the stability of a rhenium-based ferrite
Externí odkaz:
http://arxiv.org/abs/2202.08115
Autor:
Assadi, M. Hussein N., Moreno, José Julio Gutiérrez, Hanaor, Dorian A. H., Katayama-Yoshida, Hiroshi
Publikováno v:
Phys. Chem. Chem. Phys., 2021, 23, 20129-20137
The significance of the spin-orbit interaction is very well known in compounds containing heavier elements such as the rare-earth Eu ion. Here, through density functional calculations, we investigated the effect of the spin-orbit interaction on the m
Externí odkaz:
http://arxiv.org/abs/2202.01453
Publikováno v:
In Journal of Magnetism and Magnetic Materials 1 July 2024 601
Autor:
Assadi, M. Hussein N.
Publikováno v:
J. Phys.: Condens. Matter 32 125502 (2020)
Doping is considered to be the main method for improving the thermoelectric performance of layered sodium cobaltate (Na$_{1-x}$CoO$_2$). However, in the vast majority of past reports, the equilibrium location of the dopant in the Na$_{1-x}$CoO$_2$'s
Externí odkaz:
http://arxiv.org/abs/2106.12716
Publikováno v:
Chemical Physics, Volume 443, 31 October 2014, Pages 107-111
Environmental concerns are the chief drive for more innovative recycling techniques for end-of-life polymeric products. One attractive option is taking advantage of C and H content of polymeric waste in steelmaking industry. In this work, we examined
Externí odkaz:
http://arxiv.org/abs/2106.12722