
Michael BadawiUniversity of Lorraine | UdL · IJB - Institut Jean Barriol
Michael Badawi
PhD
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283
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Introduction
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September 2010 - August 2011
Publications
Publications (283)
The coexistence of single atoms and nanoparticles is shown to increase the oxygen reduction performance in Fe‐N‐C electrocatalysts, but the mechanisms underlying this synergistic effect remain elusive. In this study, model Fe‐N‐C electrocatalysts with controlled ratios of FeN4 sites and Fe3C nanoclusters is systematically designed and synthesized....
The diverse structural tunability of 2-dimensional π−stacked layered metal-organic frameworks (2D MOFs) enables the control of charge carrier mobility to achieve specific photoconductive character- istics. This study demonstrates the potential...
Nitrate (NO 3 −) is more stable than ammonia (NH 4 +) and nitrite (NO 2 −) among the majority of emerging pollutants in wastewater that can harm the ecosystem by depleting oxygen and water quality, thereby posing environmental and human health risks. Despite anaerobic ammonium oxidation (anammox) being a common method for nitrogen (N) removal from...
This work reports a comprehensive investigation into the synthesis, modeling, and characterization of multifunctional polyaniline/reduced graphene oxide (PANI/rGO) nanocomposites, with a focus on their synthesis using deep eutectic solvents (DES). Leveraging an in situ chemical polymerization method, PANI/rGO nanocomposites were successfully synthe...
Aliphatic polyesters and polythioesters are very interesting alternatives for current fossil‐based and degradation‐resistant plastics, due to their high (bio)degradability and (chemical) recyclability potential. Two important examples include polylactide (PLD), currently leading the synthetic bioplastics market, and its sulfur analog polythiolactid...
Herein, we have studied the direct deoxygenation (DDO) (without prior hydrogenation) of furan, 2-methylfuran and benzofuran on the metal edge of MoS2 with a vacancy created under pressure of dihydrogen. For the three molecules, we found that the desorption of the water molecule for the regeneration of the vacancy is the most endothermic. Based on t...
Increasing concentrations of toxic gases caused by the burning of fossil fuels necessitates the development of efficient porous materials for gas capture. Metal–organic frameworks (MOFs) have attracted a lot of attention as potential porous materials due to their effectiveness in adsorption of toxic gases. In particular, square-pillared metal–organ...
Finding green energy resources that contribute to the battle against global warming and the pollution of our planet is an urgent challenge. Thermoelectric electricity production is a clean and efficient method of producing energy, consequently, scientists are currently researching and creating thermoelectric materials to increase the efficiency of...
Beneath the surface of our ecosystems, microplastics (MPs) silently loom as a significant threat. These minuscule
pollutants, invisible to the naked eye, wreak havoc on living organisms and disrupt the delicate balance of our
environment. As we delve into a trove of data and reports, a troubling narrative unfolds: MPs pose a grave risk to
both heal...
Nanocellulose emerges as a highly promising material with versatile applications, offering solutions to environmental and sustainability challenges. This study delves into the extraction of cellulose nanofibers (CNFs) from Wodyetia bifurcata fruit pulp through mild oxalic acid hydrolysis assisted by steam explosion. To ensure environmental compatib...
Zeolites are versatile materials renowned for their extra-framework cation exchange capabilities, with applications spanning diverse fields, including nuclear waste treatment. While detailed experimental characterization offers valuable insight, density functional theory...
The surface modification of nanocellulose whiskers is vital for improving the compatibility between hydrophilic nanocellulose whiskers (NCW) and hydrophobic natural rubber (NR). In this study, we surface-modified Acacia caesia-derived nanocellulose whiskers using an eco-friendly ball milling method with sodium isopropyl xanthate, a vulcanization ac...
Encapsulating Fe3C in carbon layers has emerged as an innovative strategy for protecting Fe3C while preserving its high oxygen reduction activity. However, fundamental questions persist regarding the active sites of encapsulated Fe3C due to the restricted accessibility of oxygen molecules to the metal sites. Herein, the intrinsic electron transfer...
Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, which significantly limits the predictive power of this approach. Coupled cluster theory, including single, double, and perturbative triple particle-hole exc...
Statistical physics modelling was performed to analyze the adsorption forces and the thermodynamics of the removal of nitrobenzene molecules using an activated carbon obtained from apricot stones. This adsorbent was prepared using phosphoric acid activation and exhibited a surface area of 1762 m2 g-1, total pore volume of 1.09 cm3 g-1 and an experi...
The emerging contaminant methylparaben was successfully removed from aqueous
effluents using three carbon-based materials (BoCM-1, BoCM-2, and BoCM-3). These
materials were prepared from the agro-waste Butia odorata (Bo), using the proportion
of Bo: ZnCl2 of 1:1 (BoCM-1), 1:2 (BoCM-2), and 1:3 (BoCM-3). Surface area, pore
size distribution, total p...
The conversion of anisole has been studied at 773 K on HZSM-5 zeolites with nine Si/Al ratios ranging from 9 to
201. The influence of the distribution of Brønsted Acid Sites on catalytic activity and reaction products selectivity
has been studied experimentally. The adsorption energies for reactant and products on isolated and paired
aluminium have...
The work deals with the removal of two dyes, namely methylene blue (MB) and methyl orange (MO), from polluted water by adsorption onto CuO nanoparticles synthesized with a green synthesis procedure, starting from plant resources. Adsorption isotherms are determined at different temperatures aiming at investigating the adsorption mechanisms of the t...
Textile dyes are one of the most commonly found pollutants in water, and it is
necessary to remove them before textile industry effluents are released into the
environment. In this study, cellulose-based adsorbents were prepared by grafting N1-
(3-trimethoxysilylpropyl)-diethylenetriamine (TMSPDETA) on microcrystalline cellulose
surface for the ads...
The determination of accurate free energy barriers for reactions catalyzed by proton-exchanged zeolites by quantum chemistry approaches is a challenge. While \textit{ab initio} molecular dynamics is often required to sample...
For the first time, we report calculations of the free energies of activation of cracking and isomerization reactions of alkenes that combine several different electronic structure methods with molecular dynamics simulations. We demonstrate that the use of a high level of theory (here Random Phase Approximation—RPA) is necessary to bridge the gap b...
This study employs various machine learning algorithms to model the electrical conductivity and gas sensing responses of polyaniline/graphene (PANI/Gr) nanocomposites based on a comprehensive dataset gathered from over 100 references. Artificial neural networks (ANNs) demonstrated superior predictive accuracy among the models. The investigation del...
A healthy breath is mainly composed of water, carbon dioxide, molecular nitrogen, and oxygen and it contains many species, in small quantities, which are related to the ambient atmosphere and the metabolism. The breath of a person affected by lung cancer presents a concentration of 1-propanol higher than usual. In this context, the development of s...
For the first time, we report calculations of the free energies of activation of cracking and isomerization reactions of alkenes that combine several different electronic structure methods with molecular dynamics simulations. We demonstrate that the use of a high level of theory (here Random Phase Approximation ‐ RPA) is necessary to bridge the gap...
This study introduces a novel approach by developing cellulose nanopapers derived from pineapple pomace and impregnated with cinnamon essential oil (CEO) in the range of 1–5 wt.%. This innovative material aims to enhance the shelf life of coriander leaves through antibacterial packaging. Comparative analyses encompassed structural, crystalline, mor...
This review presents a brief overview of the electrical and gas-sensor properties of polyaniline (PANI) and graphene-based nanocomposites with their application as gas detection materials along with underlying sensing mechanisms. Several studies have shown that graphene-based PANI gas sensors perform remarkably well at ambient temperature, energy e...
The correlation between the boson peak intensities, the structural and elastic properties of silicate glasses (ternary and binary systems) are discussed in addition to an anomalous behavior of lithium compared to the other alkali oxide modifiers.
In the context of effective detection of iodine species (I2, CH3I) formed in nuclear power plants and nuclear fuel reprocessing facilities, we perform a comparative study of the potential sensing performance of four expectedly promising 2D materials (8-Pmmn borophene, BC3, C3N, and BC6N) towards the iodine-containing gases and, with the view of che...
First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO3 oxide. Our results show that PbTiO3 has a high exciton binding energy and a band gap that can be easily moderated with different s...
Sustainable water recycling is an urgent concern, considering water scarcity due to climate change, and increase water consumption through human activities. In 2015, United Nations Sustainable Development Goal 6 (UN SDG6) highlighted the necessity to reuse treated wastewater to guarantee water availability for everyone. Currently, wastewater irriga...
Silanols are key players in the application performance of zeolites, yet, their localization and hydrogen bonding strength need more studies. The effects of post-synthetic ion exchange on nanosized chabazite (CHA), focusing on the formation of silanols, were studied. The significant alteration of the silanols of the chabazite nanozeolite upon ion e...
Porous biochar was fabricated from Butia capitata (Bc) seed, which was used to uptake enalapril maleate from synthetic wastewater. Activated biochars were fabricated by blending Bc and ZnCl2 at 1:1 (BcB-1.0) or 1:1.5 (BcB-1.5) proportions and furtherly pyrolyzed at 600 °C. The elemental analysis, Boehm titration, hydrophobic balance ratio, FTIR, TG...
This study reports a potential valorization strategy for carbonate-rich dolomite waste (DW), which is mainly
composed of calcite (CaCO3) and dolomite CaMg(CO3)2 minerals, to prepare an alkali-activated adsorbent
(AADW). The activation process was easily performed by mixing sodium silicate (7.5 wt% Na2O) with DW at
room temperature. The developed...
The preparation of nanosilica from rice husk without using any concentrated mineral acids is a novel concept. This work proposes a bioleaching strategy to remove metallic impurities from rice husk for the preparation of nanosilica. Herein, nanosilica (BJRHS) was prepared by calcinating Averrhoa bilimbi juice pre-treated rice husks in a muffle furna...
Trace pharmaceutical concentrations are commonly found in wastewater worldwide. The high polarity of these
pollutant molecules and their low concentrations in the order of micro- nanograms per liter make them difficult
to remove by conventional separation units installed in wastewater treatment plants and advanced purification
processes. The accumu...
Density functional theory is the workhorse of materials simulations. Unfortunately, the quality of results often varies depending on the specific choice of the exchange-correlation functional, and this significantly limits the predictive power of this approach. Coupled cluster theory, including single, double and perturbative triple particle-hole e...
During the past decades, the removal and recovery of Lanthanum (La) and cerium (Ce) have attracted considerable interest owing to their importance in several industrial processes. In the present work, green nanosponge adsorbents have been synthesized from a local and economic source of β-cyclodextrin (β-CD), and applied for the first time to La and...
Low-cost and reliable wastewater treatment is a relevant issue worldwide to reduce the concentration of environmental pollutants. Industrial effluents containing dyes, heavy metals, and other inorganic and organic compounds can pollute water resources; therefore, novel technologies are required to mitigate and control their release into the environ...
Unlabelled:
New generation of mission-oriented fabrics meets advanced requirements; such as electrical conductivity, flame retardancy, and anti-bacterial properties. However, sustainability concerns still are on-demand in fabrication of multi-functional fabrics. In this work, we used a bio-based phosphorus molecule (phytic acid, PA) to reinforce f...
WO3 is one of the most interesting materials for photocatalysis due to its optical absorption in UV–vis, good charge carrier transport, and stability against photocorrosion. A detailed knowledge of the hydration state of WO3 is indispensable to gain more precise mechanistic insights into its photocatalytic activity. To the best of our knowledge, th...
The hydrodeoxygenation (HDO) is a fundamental step in the production of biofuels from lignin, and the catalyst type and reaction conditions can play an important role. In this work, Co nanoparticles finely dispersed in the porosity of SBA‐15 stand out a high selectivity toward deoxygenated products (63 % of methylcyclohexenes and 16 % of methylcycl...
Single atoms and nanoclusters of Fe, Ni, Co, Cu, and Mn are systematically designed and embedded in a well‐defined C1N1‐type material that has internal cavities of ≈0.6 nm based on four N atoms. These N atoms serve as perfect anchoring points for the nucleation of small nanoclusters of different metal natures through the creation of metal‐nitrogen...
The challenges imposed by climate change require the continued improvement and identification of materials for the development of green technologies. Point defect engineering is a promising technology for producing green hydrogen by taking advantage of catalytic hydrogen evolution reactions. In this work, we investigate the role of anionic and cati...
The consumption of fossil fuel sources and in particular, the emerging lethal issues connected with global warming triggered by consumption of petroleum products have set off dynamic research in finding alternate and eco-friendly energy sources. In this regard, algae are viewed as the most versatile feedstock materials for the development of sustai...
The paper reports an experimental and theoretical work about the adsorption of paracetamol (PCM) and ibuprofen (IBP) onto a new activated carbon synthesized starting from the tree pods deriving from Erythrina speciosa. The adsorbent shows good porous properties, with a BET surface area of 795.1 m²/g, and an average pore volume of 0.422 cm³ g⁻¹. Ads...
This research highlights the synergistic use of carbon black (CB) and chitin nanofibers (CHNFs) for developing green tyres for the first time. The CHNFs (12-30 nm) were prepared from chitin powder with the help of steam explosion and mild oxalic acid hydrolysis. The CHNFs were uniformly dispersed in natural rubber (NR) latex, dried, and mixed with...