Michael Badawi

University of Lorraine | UdL · IJB - Institut Jean Barriol

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 potential sensing performance...

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...

The mother earth is a source of natural resources that, in conjunction with anthropogenic activities, generates a wide spectrum of different biowastes. These biomaterials can be used as low-cost raw feedstock to produce bioenergy, value-added products, and other commodities. However, the improper management and disposal of these biowastes can gener...

Anammox-mediated systems have attracted considerable attention as alternative cost-effective technologies for sustainable nitrogen (N) removal from wastewater. This review comprehensively highlights the importance of understanding microbial metabolism in anammox-mediated systems under crucial operation parameters, indicating the potentially wide ap...

The limitation of NO and NO2 (NOx) emissions out of exhaust gases released from diesel engines in confined environments requires efficient adsorbents. Since NOx species are present in trace amounts...

SO2 and NO2 capture and conversion have been investigated via Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) simulations using a novel hydrogen-bonded 3D metal-organic framework (MOF) containing...

The adsorption of pyridine and thiophene molecules on clean, doped Rh-Cu (100) and Pt-Cu (100) surfaces was investigated using density functional theory calculations including van der Waals interactions (optB86b-vdW). Various Rh-Cu and Pt-Cu slabs, in which the Cu surface atoms are substituted by a monomer, dimer, and tetramer, were tested by adsor...

In occupational risk prevention, it has become a priority to capture gaseous species in exhaust fumes from anthropogenic sources such as diesel/gasoline engines, coal power plants, post-combustion, biogas production from waste. Solid-phase gas adsorption is widely used in industrial and domestic applications. Its efficiency is closely linked to the...

In this paper, the adsorption of the herbicide 2,4-D and the drug ketoprofen on wheat husks Fagopyrum esculentum treated with H2SO4 is experimentally and analytically analyzed. The adsorbent is fully characterized through some techniques such as FT-IR, SEM, and XRD. Adsorption tests are carried out to optimize the performances in terms of adsorbent...

The structural, electronic and magnetic properties of Nin@α-Al2O3(0001) (with n = 1 to 7) systems have been studied using density functional theory. Grafting energies, Bader charges and DOS analysis showed that the nickel clusters strongly interact with the α-Al2O3(0001) surface. In a second step, the adsorption performances of these materials towa...

In the field of nuclear energy, there is particular interest for the trapping of harmful iodine species (I2 and CH3I) that could be released during a nuclear accident, due to their dangereous impact on the human metabolic processes and the environment. Here, the adsorption of these iodine molecules versus several inhibitory compounds (CO, H2O, CH3C...

A multiscale investigation including computational chemistry calculations and experimental studies was performed to elucidate and understand the methylene blue (MB) adsorption on polyaniline (PANI) from an aqueous solution. Static DFT and DFT-based ab initio molecular dynamics were used to characterize the intermolecular interactions of this dye mo...

A novel modeling approach based on ab initio molecular dynamics, artificial neural networks and statistical physics has been applied to analyze, characterize, and explain the phenol adsorption on zinc oxide. Phenol experimental adsorption studies were performed with zinc oxide synthesized via the precipitation method. Adsorption equilibrium data we...

The reuse of waste products is the green key to sustainability. The extraction of cellulose nanofibers from Colocasia esculenta stems is presented in the paper. The study proved that the waste biomass could be effectively re-engineered into highly valued cellulose nanofibers (CNFs). Cellulose nanofibers were extracted via a chemo-mechanical route....

Adsorption modeling via statistical physics theory allows to understand the adsorption mechanism of heavy metal ions.Therefore, this paper reports the analysis of the mechanism of copper ion (Cu2+) adsorption on four activated carbons using statistical physics models. These models contain parameters that were utilized to provide new insights into t...

As a rapidly emerging topic, the search for efficient materials owing to high optoelectronic and photocatalytic activities has become critical in order to break free from the current industry's reliance on fossil fuels. Realistic conditions were taken into account by means of density functional calculations combined with thermodynamics in order to...

Bio-oils obtained from biomass containing heteroatoms compounds, like oxolane and thiolane. It is quite difficult for industrialist to purify such refractory bio-oils. One of the efficient strategies for the elimination of heteroatoms is hydrogenolysis process, which results in the formation of H2O and H2S residues as by-products. In this work, qua...

The COVID-19 outbreak has triggered a massive research, but still urgent detection and treatment of this virus seems a public concern. The spread of viruses in aqueous environments underlined efficient virus treatment processes as a hot challenge. This review critically and comprehensively enables identifying and classifying advanced biochemical, m...

Emissions of diesel exhaust gas in confined work environments are a major health and safety concern, because of exposition to nitrogen oxides (NOx). Removal of these pollutants from exhaust gas calls for engineering of an optimum sorbent for the selective trapping of NO and NO2 in the presence of water. To this end, periodic density functional theo...

The study of novel two-dimensional structures for potential applications in photocatalysis or in optoelectronics is a challenging task. In this work, first-principles calculations have been carried out to explore the properties of the two-dimensional perovskite-based MgPSe3. Dynamic and mechanical analyses confirm the stability of this low-dimensio...

Copper and manganese modified zeolites play key roles in selective oxidation catalytic reactions. Combining Density Functional Perturbation Theory (DFPT) implemented in VASP, and infrared spectroscopy experiments, we have studied and elucidated the incorporation of Cu²⁺ and Mn²⁺ in the framework of SiBEA zeolite. Six isomers are investigated for bo...

Silver nanoparticles (Ag NPs) coated by an aqueous emulsion of copolymer were elaborated in a short time using polyol process and microwave (MW) heating. This approach is based on reducing AgNO3 powder in the presence of two main components; ethylene glycol as a dispersed medium and an industrial copolymer (latex) as protecting agent. The structura...

In this work, we used molecular dynamics simulation with the modified embedded atom method to study the deposition and annealing of Cu atoms onto the Si (0 0 1) substrate. The effects of the substrate temperature, the deposition rate, and the annealing on the morphology and microstructure of the Cu thin film are investigated. Our results show that...

Tungsten skarns today represent >40% of the global tungsten reserves although their processing is usually difficult due to the fine textures, low grade, and complex mineralogical association. Notably, the selective flotation of scheelite from gangue calcium minerals, particularly fluorite, using fatty acids still remains an industrial and scientifi...

In this research, a functionalization of Physalis peruviana biomass with H2SO4 and its application in the adsorption of ketoprofen and 2,2-dichlorophenoxyactic acid is reported. In particular, the adsorption properties of this biomass were improved through a sulfuric acid treatment to enhance its removal performance of organic molecules. Surface ch...

The accessibility to sodalite (SOD) cages in nanosized zeolite X (FAU-type framework) is tuned by varying the nature and location of extra-framework exchangeable cations (Na⁺, Li⁺, Cs⁺, K⁺ and Rb⁺). Hyperpolarized (HP) and EXchange SpectroscopY (EXSY) ¹²⁹Xe NMR experiments highlight the connectivity between SOD- and super (SUP)-cages, in particular...

This work describes the modeling and analysis of methylene blue molecule on different adsorbents, namely, nickel alginate/graphene oxide (NA/GO) aerogel, nickel alginate/activated carbon (NA/AC) aerogel, and Trichosanthes kirilowii maxim shell activated carbon (TKAC). A multilayer statistical physics model was used to calculate the energetic and st...

The work reports a modeling analysis of single-compound and binary adsorption of Pb²⁺ and Cd²⁺ ions from polluted water onto the activated carbon at room temperature. The homogeneous model for single adsorption (HM) and the exclusive extended monolayer model for binary adsorption (EEMM) are applied for the interpretation of the experimental data se...

From a ‘Waste to Wealth’ standpoint, sustainable conversion of agricultural waste materials into value-added products is of crucial importance. The study compares the BET surface area of 5 different rice varieties: Jyothi (RHA), Jaya (RHA-1), Kanchana (RHA-2), Uma (RHA-3), and Valichoori (RHA-4). The different rice husk ashes were prepared through...

Nanocellulose is the “green magnet” which attracts a wide spectrum of industries towards it due to its availability, biodegradability, and possible smart applications. For the first time, pineapple pomace was being explored as an economic precursor for cellulose nanofibers. Nanofiber isolation was accomplished using a chemo-mechanical method and so...

The efficiency of pollutant rejection (PR, %) and water purification of the zeolite membranes is highly dependent on their topology, i.e., porosity and chemical composition. Nevertheless, mechanisms controlling such a physicochemical phenomenon have been limitedly discussed. Herein, we provide insights into the physics and dynamics of water purific...

The analysis of thermodynamics and mechanism of the adsorption of cadmium, chromium, copper, and lead ions from aqueous solution with two keratin-based biomaterials, namely, human hair and sheep fur, is reported in this paper. The effect of initial ion concentration, temperature, pH, contact time, and biomaterial amount on the removal of these heav...

Separation of itaconic acid from aqueous solution has been explored using various carbon-based adsorbents obtained from the pyrolysis and KOH activation of coconut shell biomass. The best preparation conditions to obtain a tailored adsorbent for itaconic acid purification were identified via a Taguchi experimental design, where its adsorption prope...

A computational study was carried out to investigate the effect of surface termination on Hf$_2$COS MXene by substituting partly the O-terminated layer with S atoms. Our predictions confirm that this chemical strategy allows one to tailor the band gap of MXenes. Indeed, the semiconducting character of Hf$_2$CO$_2$ MXene is decreased by the atomic e...

Hydrothermal carbonization of coconut endocarp (Cocos nucifera) and its activation with KOH has been analyzed for the preparation of catalysts to obtain biodiesel. A Taguchi L9 experimental design was utilized to enhance the performance of these catalysts where the effect of biomass/H2O loading, KOH concentration, hydrothermal carbonization time an...

A zeolite-templated carbon (ZTC) material was synthesized using a vapor phase impregnation method. This ZTC exhibited an outstandingly high specific surface area of 3100 m² g⁻¹ along with a considerable total pore volume of 1.74 cm³ g⁻¹. The properties of this ZTC were optimized by controlling the deposition process of the furfuryl alcohol, used as...

In this work, we used Raman spectroscopic, optical-absorption measurements and first-principles calculations to unravel the properties of wolframite-type ScNbO$_4$ at ambient pressure and under high pressure. We found that monoclinic wolframite-type ScNbO$_4$ is less compressible than most wolframites and that under high pressure it undergoes two p...

Ab initio calculations have been carried out to investigate in detail the effect of potential inhibiting species (CO, H 2 O, CH 3 Cl and Cl 2) on the adsorption of iodine species (I 2 and CH 3 I) in silver-exchanged zeolites of different Si/Al ratios and structures (faujasite, mordenite, chabazite and clinoptilolite). We have found that the adsorpt...

The development of efficient chemical sensors based on semiconductor oxides is a major challenge. Low-cost equipment fabrication with a high sensor response towards H2 was the aim of our work. Chemical sensors were elaborated using zinc oxide, aluminum- and tin-doped zinc oxide. The samples were synthesized with a cost-effective chemical spray pyro...

Volatile Organic Compounds (VOCs) are harmful for both human beings and environment and, consequently their removal from atmosphere by adsorption is one of the most scrutinized techniques owing to its easy implementation as well as its promising results for a wide range of molecules. Kaolinite, one of the most abundant and cheap clay, appears as a...

In this study, a purified diatomite (PD) with a concentration of diatom frustules more than 92% SiO 2 was utilized to synthesize a composite of MCM-41 silica under hydrothermal conditions. The as-synthesized PD/MCM-41 composite was characterized and tested as an adsorbent for the removal of Cr(VI) and Mn(VII) ions from aqueous solution. Results of...

Smart and multifunctional textiles and fabrics are progressively developing, such that multifunctional fabrics are becoming more widespread. We elaborated herein multi-layered flax fabrics with superior flame retardancy and conductivity, which revealed fireproof feature while keeping conductivity during burning. The flax fabric was reinforced by la...