93 citations · 494 across the 23 of their papers we have counts for
23 papers
Charging/discharging mechanism in Mg3Bi2 anode for Mg-ion batteries; The role of the spin-orbit coupling
M. Hussein N. Assadi, Christopher J. Kirkham, Ikutaro Hamada +1
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 t…
Recycling End-of-life Polycarbonate in Steelmaking; Study of Carbon Dissolution in Molten Iron
M. Hussein N. Assadi, Veena Sahajwalla
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 i…
High-Density Polyethylene Degradation into Low Molecular Weight Gases at 1823 K: An Atomistic Simulation
Leyla Ramin, M. Hussein N. Assadi, Veena Sahajwalla
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…
Unusual ferrimagnetic ground state in rhenium ferrite
M Hussein N Assadi, Marco Fronzi, Dorian AH Hanaor
Through comprehensive density functional calculations, we predict the stability of a rhenium-based ferrite
Exceptionally high saturation magnetisation in Eu-doped magnetite stabilised by spin-orbit interaction
M. Hussein N. Assadi, José Julio Gutiérrez Moreno, Dorian A. H. Hanaor +1
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 calculati…
Na Site Doping a Pathway for Enhanced Thermoelectric Performance in ; The Case of Gd and Yb Dopants
M. Hussein N. Assadi
Doping is considered to be the main method for improving the thermoelectric performance of layered sodium cobaltate (NaCoO). However, in the vast majority of past repor…
Cu Modified SrTiO3 Perovskites Toward Enhanced Water Gas Shift Catalysis: A Combined Experimental and Computational Study
Vitor C. Coletta, Renato V. Goncalves, Maria I. B. Bernardi +6
The water gas shift reaction (WGS) is important and widely applied in the production of H2. Cu modified perovskites are promising catalysts for WGS reactions in hydrogen generation…
Bispropylurea bridged polysilsesquioxane: A microporous MOF-like material for molecular recognition
Esmail Doustkhah, Rafat Tahawy, Ulla Simon +3
Microporous organosilicas assembled from polysilsesquioxane (POSS) building blocks are promising materials that are yet to be explored in-depth. Here, we investigate the processing…
High-Performance Thermoelectric Oxides Based on Spinel Structure
M. Hussein N. Assadi, J. Julio Gutiérrez Moreno, Marco Fronzi
High-performance thermoelectric oxides could offer a great energy solution for integrated and embedded applications in sensing and electronics industries. Oxides, however, often su…
Covalency a Pathway for Achieving High Magnetisation in Compounds
M. H. N. Assadi, H. Katayama-Yoshida
The interplay between covalency and magnetism is non-trivial and can be harnessed for designing new functional magnetic materials. Based on a survey using density functional calcul…
Molecular Dynamics Simulation of Vacancy Cluster Formation in β- and α-
E. Adabifiroozjaei, S. S. Mofarah, H. Ma +3
Molecular dynamics simulation is used to study vacancy cluster formation in - and - with varying vacancy contents (0 - 25.6 at%). Vacancies are randomly created in s…
Dominant role of orbital splitting in determining cathode potential in compounds
M. H. N. Assadi, Y. Shigeta
Designing high potential cathodes for Na-ion batteries, which are comparable in performance to Li-ion cathodes, remains a challenging task. Through comprehensive density functional…
Native point defects in and
M. H. N. Assadi, H. Katayama-Yoshida
Using density functional theory, we calculated the formation energy of native point defects (vacancies, interstitials and antisites) in MAX phase and compound…
Restoration of long range order of Na ions in at high temperatures by sodium site doping
M. H. N. Assadi, H. Katayama-Yoshida
We have systematically investigated the system doped with Cu, Y, Sn, W, Au and Bi for = 0:5; 0:75 and 1.00 using density functional theory. Sn, W, and Bi always sub…
Dopant incorporation site in sodium cobaltate's host lattice: A critical factor for thermoelectric performance
M. H. N. Assadi, H. Katayama-Yoshida
that comprises of alternating Na and layers has exotic magnetic and thermoelectric properties that could favorably be manipulated by adding dopants or varying N…
Magnetic, electrochemical and thermoelectric properties of
M. H. N. Assadi, S. Li, R. K. Zheng +2
We theoretically investigated the electronic, electrochemical and magnetic properties of Sb doped ( and ). dopants adopt +5 oxidation state…
Theoretical insights into the hydrophobicity of low index CeO2 surfaces
Marco Fronzi, M. Hussein N. Assadi, Dorian A. H. Hanaor
The hydrophobicity of CeO2 surfaces is examined here. Since wettability measurements are extremely sensitive to experimental conditions, we propose a general approach to obtain con…
The effects of copper doping on photocatalytic activity at (101) planes of anatase TiO2: A theoretical study
M. Hussein N. Assadi, Dorian A. H. Hanaor
Copper dopants are varyingly reported to enhance photocatalytic activity at titanium dioxide surfaces through uncertain mechanisms. In order to interpret how copper doping might al…
Interplay between Magnetism and Na concentration in
M. H. N. Assadi, H. Katayama-Yoshida
Through comprehensive density functional calculations, the crystallographic, magnetic and electronic properties of ( = 1, 0.875, 0.75, 0.625 and 0.50) were investiga…
Dependence of Dopant Geometry on Na Concentration in
M. H. N. Assadi, H. Katayama-Yoshida
In this work, we investigated the behaviour of Sb dopants in for Na concentrations of and by density functional theory. We chose $Na_{x}CoO…
Theoretical study on copper's energetics and magnetism in TiO2 polymorphs
M. Hussein. N. Assadi, Dorian A. H. Hanaor
We carried out density functional theory calculations to model the electronic structure and the magnetic interactions in copper doped anatase and rutile titanium dioxide in order t…
In-plane antiferromagnetism in induced by dopants
M. H. N. Assadi, S. Li, R. K. Zheng +2
has a fascinating and complex magnetic phase diagram that can be further manipulated by doping. Here, we investigated the effect of electron doping on the magnetic coup…
Selecting the suitable dopants: electronic structures of transition metal and rare earth doped thermoelectric sodium cobaltate
M. H. N. Assadi, S. Li, A. B. Yu
Engineered is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three element…