Browse
Recent Submissions
Item Clay reinforced polymer composites with advanced UV-resistant properties(UMT, Lhr, 2024) SANA BASHIRPolycomposites based on ethylene vinyl acetate (EVA) copolymer are becoming increasingly popular for their exceptional properties, especially the incorporation of different additives that make them UV resistant. Several materials have been used to enhance the UV resistance of EVA composites, like fuller’s earth clay, 2-ethylhexyl acrylate (2-EHA), carbon nanoparticles (CNPs), aluminum silicate, graphite powder, titanium dioxide (TiO₂), and cerium oxide (CeO). Fuller's earth clay, a naturally occurring magnesium aluminum silicate clay that is used for skin and hair care products because of its absorbent ability, works in conjunction with EVA composites as a filler which improves their mechanical properties along with its UV resistance. The compatibilizing effect aiding the interfacial bonding between EVA and inorganic fillers is contributed by the addition of 2-EHA. Because of their high surface area to volume ration at nanoscale, carbon nanoparticles enhance the UV shielding property of the composites. The addition of graphite powder increases the electrical conductivity and provides additional UV shielding. The rest of the materials, TiO₂, ZnO, MgO, and CeO, serve the purpose of active UV blockers, absorbing harmful rays and prevent degradation of polymers. Composites are examined for their structural, morphologic, and optical features using techniques such as Thermogravimetric Analysis (TGA), Fourier-transform infrared spectroscopy (FTIR), Differential Scanning Calorimetry (DSC), scanning electron microscopy (SEM), UV visible (UV-Vis) spectroscopy, X-ray diffraction (XRD). The combination of these additives enables the fabrication polycomposites based on EVA with enhanced mechanical properties, greater thermal stability, and superior resistance to UV radiation, making them useful for automotive parts, packaging products, and outdoor goods exposed to UV radiation.Item Halogen doped carbon rings as anode nanomaterial for na-ion secondary batteries(UMT, Lhr, 2024) ANAM GULZARResearch on the synthesis and design of materials with high energy density is growing. For this reason, efforts are always being designed to form new and upgraded substances. Here, we suggest a novel and useful approach to upgrade the Na-ion batteries voltage and overall performance. Using DFT calculations, to study electronic and energetic properties of C nanorings (C12, C16, C18) to form complex with halogens (X-=Br-, Cl-, F-). The complex of halogen doped C12 nanoring is then adsorbed with alkali metal ion AM/AM+. As it has potential application to be used as anode material in alkali-ion batteries. The doping of (AM/AM+) alkali metal ion is examined on C nanoring complex doped with halogens. The interaction energy of Na is higher as compared to Na+ with carbon nano rings. Pure C nanorings show cell voltage of lower value (-1.32 V for C12, -1.34 V for C16, -1.29 V for C18), and it can be significantly increased when it is doped with halogens. Doping of halides increases the Gibbs free energy which in turn results in higher cell voltage. It is clear from the results that electronegativity is directly proportional to cell voltage. Cell voltage obtained ranges from 2.52 to 1.86 V. It is clear from calculations that C16 gives the most accurate and suitable cell voltage of 1.86, 1.87 and 2.01 V in case of Br-@C16, Cl-@C16 and F @C16 respectively. From results, it is obvious that by doping pure C nanoring with halogens proves potential material as anode for Na-ion secondary battery as a potential replacement to existing ones.Item Fabrication of oxide nanocages with first row transition metals to act as single-atom catalyst for hydrogen evolution reaction(UMT, Lhr, 2024) Mehrunisa FatimaThe scientific community is very interested in the hydrogen evolution reaction as it provides clean and sustainable energy sources. Single-atom catalysts are supposed to be the most efficient in electrocatalysis for the future due to their exceptional percentage atom usage, high thermal stability, and efficient electrical conductivity. The potential of Fe12O12 is evaluated for HER through DFT study. All calculations are performed at the same level of ꞷB97XD, and the functional of DFT used is def2SVP. The HER activity is found to be low, so another approach is adopted where late first row transition metals are doped on the nanocage of iron oxide (TM@Fe12O12) as single atom catalyst for the HER. These TM have been selected due to their high abundance, relatively low cost as compared to the noble metals and can enhance the catalytic activity. The TM@Fe12O12 is doped with the Hydrogen. Thermal properties like enthalpy, Gibbs free energy, entropy and interaction energy is studied. Electronic properties like density of states (DOS), noncovalent interaction (NCI), natural bond order analysis (NBO) and Frontier molecular orbitals (HUMOs LUMOs) are also examined. Among all complexes, H-Co@Fe12O12 has Gibbs free energy value of 0.27 eV which shows lower overpotential and potentially best catalytic performance for HER. The catalyst having value near zero shows the best performance. The use of TM@Fe12O12 SAC systems as efficient HER catalysts is highlighted in this study.Item Bio fabrication and potential applications of ag ZN-co based trimetallic nanocomposite(UMT, Lhr, 2024) SYEDA RIMSHA ZAMIRTrimetallic NCs have gained significant attention due to their superior catalytic activity and selectivity as compared to their monometallic and bimetallic counterpart, making them highly valuable in various fields. In this study Ag-Zn-Co based trimetallic nanocomposites are synthesized by using Azadirachta indica leaf extract. The synthesized nanocomposites were then subjected to various characterizations to analyze their morphology, structure, and chemical composition. Following that, XRD analysis was performed to examine the crystal structure, orientation, and phase composition of the prepared sample. The average particle size of nanocomposite was approximately 29 nm. Such small size indicated that the particles are in nanoscale range, which is crucial for their enhanced applications and properties. The bonding vibrations of Ag-Zn-Co nanocomposite was also determined using FTIR analysis. From the spectrum, it was noted that functional groups associated to the nanocomposite was found to have various vibrational modes ranging from 500cm-1 to 4000cm-1. Moreover, the SEM images of the sample represented spherical structure of prepared nanocomposite. EDX analysis was also performed to determine various elements present in the Ag-Zn-Co trimetallic nanocomposite. Hence, the peaks of Ag Co, and Zn metals appeared in EDX confirmed the formation of our desired product. The antibacterial activity of the produced nanocomposite was seen to increase as the sample concentration increased. Moreover, the antioxidant properties were also evaluated using the DPPH and ABTS assays. The results revealed superior antioxidant activity of sample against both DPPH and ABTS than ascorbic acid due to its low IC50 value. Additionally, the dye degradation activity was also performed against Methylene blue dye.Item Relationship of ABO blood groups with metabolic syndrome in a population in northern lahore(UMT, Lhr, 2024) HIJAB SARFRAZBackground and Objectives: Metabolic syndrome (MetS) has high prevalence in Pakistan, however its relationship with ABO blood groups has not been investigated in Pakistani population. The aim of this study was to find out the prevalence of MetS in a population of North of Lahore and Okara and determine its relationship with ABO blood groups. Methodology: A total of 290 apparently healthy adults (20-70 years old) were enrolled in this cross-sectional study with informed consent. The recruitment was started on August 7,2022 and completed by October 25,2023. A cohort of 58 adults was also recruited from Okara for comparison purposes. Pregnant females and individuals suffering from chronic diseases were excluded from the study. Demographic information was obtained from recruited subjects using a structured questionnaire. Waist circumference was determined using a measuring tape, while blood pressure was assessed using a sphygmomanometer. Serum concentrations of fasting glucose, triglycerides and high-density lipoprotein cholesterol were monitored using available kits. Similarly, ABO blood groups were determined by using a kit method. The data were entered in the SPSS, version 23 and various tests such as Chi square test, independent sample t test and logistic regression were employed for statistical analysis. Results: The mean ± SD age of subjects was 35.4 ± 11.8 years. The prevalence of MetS as per Harmonized Criteria was found to be 64% in this population from North of Lahore while prevalence of MetS in population of Okara was 45%. The percentage values of abdominal obesity, hypertriglyceridemia, low-HDL cholesterol, hyperglycemia and hypertension were 73%, 63%, 81%, 41% and 42%, respectively. Regarding income, the adjusted odds of developing MetS was 7.53 times higher in subjects having monthly household income in the range PKR 50,001-80,000 [AOR = 7.53; 95% CI (1.34 – 42.3)]. Regarding use of smokeless tobacco, those subjects who were non-consumers had 83% less odds of having MetS compared to active consumers [AOR = 0.17; 95% CI (0.04 – 0.67)]. The blood group B was the most common (42.9%), followed by blood group O (27.6%) and A (17.9%), while the AB lood group was least frequent (11.4%). There was no statistically significant association between ABO blood groups with MetS. Conclusion: The prevalence of MetS was 64% in population of North of Lahore. There was no association of various ABO blood groups with MetS in this population.Item Synthesis and characterization of manganese phosphate nano-fertilizer doped with urea for enhanced plant growth(UMT, Lhr, 2024) AQSA HABIBEggplant (Solanum melongena L.) is a nutritionally significant and economically important vegetable crop. Nevertheless, its productivity is often low because fertilization is inefficient and nutrients are inadequately assimilated. With the fast increasing global population, there is an urgency for the development of sustainable agricultural systems to ensure food security. In this perspective, nanotechnology provides new ways in which nutrient efficiency can be improved and crop yield can be increased, this research sets out to synthesize and characterize manganese phosphate Nano-fertilizers doped with urea (UMPNs) to promote growth in plants. A precipitating method was used to synthesize these nanoparticles. Advanced characterization techniques such as FTIR, XRD, SEM, and EDX were used to confirm the fabrication of UMPNs. SEM results confirmed the formation of Nano flakes. The effectiveness of the foliar application of UMPNs at 1000, 2000, and 3000 ppm was evaluated on Eggplant plants. Three replicates were grown for each treatment group (control, no fertilizer, and treatment with conventional DAP fertilizer) and the key growth parameters were plant height, leaf area, fresh weight, and number of shoots and roots were measured. Results indicate that UMPNs significantly promote growth, with the 3,000-ppm concentration being the most effective. We found that plants grown with UMPNs had an enhanced plant height, a larger leaf area, and a higher yield as compared to control and DAP-treated groups. The results of biochemical analysis show enhanced total phenolic content and titratable acidity on the part of the 3000-ppm treatment. Moreover, this study demonstrates the potential use of UMPNs as a sustainable and eco-friendly alternative to traditional fertilizers in promoting plants' ability to take up nutrients and promoting the best hardiness for plants to keep pace with the demands of sustainable agriculture.Item Electrochemical detection of piroxicam at a low cost and disposable pretreated graphite pencil electrode(UMT, Lhr, 2024) ATEEQA IRSHADPharmaceutical industries are becoming increasingly advanced with the rise of modern healthcare facilities, necessitating highly sensitive, reliable, and eco-friendly detection methods. Monitoring pharmaceutical waste and drug levels in blood is crucial for ensuring human safety. Piroxicam is a potent analgesic and anti-inflammatory drug used in conditions like arthritis, osteoporosis, and other painful inflammatory disorders. However, its use can cause side effects, particularly in elderly patients with heart conditions. Piroxicam residues not only originate from pharmaceutical industries, which release them into water bodies, but are also excreted by patients after use. This contamination poses significant risks to aquatic life and the environment, making it essential to monitor Piroxicam levels in water bodies and the environment to minimize pollution and safeguard living organisms. Various methods exist for detecting Piroxicam, a non-steroidal anti-inflammatory drug (NSAID), are either costly or produce harmful by products. Electrochemical methods are well-established for detecting target analytes in complex environments, but their effectiveness depends largely on the working electrode material and its compatibility with the target analyte. In this study, a sensitive, disposable graphite pencil electrode (GPE) was developed to detect trace concentrations of Piroxicam Betacyclodextrin. Graphite leads, composed of 60-70 % graphite and 30-40 % clay, offer excellent conductivity, making them ideal for sensitive detection. The conductivity of the graphite pencil electrode can be enhanced through various techniques, such as modification with nanomaterials, composites, or pretreatment. The graphite pencil electrode was pretreated using cyclic voltammetry with optimized conditions before being used for Piroxicam Betacyclodextrin detection. Optimization of parameters such as scan rate, cycles, potential window, and medium selection for pretreatment were done. The optimal pretreatment conditions were found to be a scan rate of 100 mV/s, 50 pretreatment cycles, 0.4 N NaOH as the pretreatment medium with potential window of 0-0.9 V. The electrochemical behaviour of the pretreated electrode was investigated using linear sweep voltammetry under optimized conditions. The parameters optimized for linear sweep voltammetry include detection sample interval (2 mV), scan rate (600 mV/s), and pH value (7). The pretreated graphite pencil electrode demonstrates analytical capabilities in the concentration range of 0.03×10−6 to 1.25×10−4 M, with a limit of detection of 1.7×10−8 M. This electrode showed good reproducibility and stability, with high peak and low peak currents. The pretreated graphite pencil electrode was successfully used to analyze trace levels of Piroxicam concentrations in blood serum, urine samples, and pharmaceutical dosages. Overall PGPE proved to be effective, sensitive, reliable, and cost-efficient tool for monitoring Piroxicam in various environments.Item Development and forensic evaluation of copper aluminate (CuAl2O4)spinel nanoparticles for latent fingerprint visualization(UMT, Lhr, 2024) RAMEEN FATIMAWhile fingerprints currently remain some of the most reliable identifiers of individuals, they are usually vulnerable or even made inaccessible during the process of retrieval. Differential contrast between the epidermal ridges and the underlying substrate that enables detailed identification and characterization is important and essential for the efficient use of a captured fingerprint in the context of individual identification. On tough surfaces, like shiny, colorful, and patterned materials, the contrast is harder to establish. In order to create systems that enhance the final quality of photographs and increase the accuracy of the results offered by security institutions, luminescent materials must be used in the field of forensic investigation. However, a number of problems emerge in capturing clear, high contrast fingerprint images, on a variety of difficult surfaces such as glossy, periodic, or porous ones. CuAl2O4 spinel nanoparticles with photoluminescent properties and contract of fingermarks on different types of materials are proposed as the key material for latent fingerprints detection in this work. The CuAl2O4 nanoparticles demonstrate a strong intensity of luminescence that contributes in producing contrast fingerprints images on both the porous and non-porous surfaces. Moreover, these particles are photostable and considerately resistant to aging which means that fingerprints could be provided for detection even after they have been left behind. To produce the fingerprints, materials based on CuAl2O4 were synthesized using the sol-gel process. Materials were then characterized with photoluminescence spectroscopy (PL), x-ray diffraction analysis (XRD), and energy dispersive x-ray analysis (EDX). In conclusion, this work highlights cost effective, highly efficient and convential material qualities that are critical to obtaining latent fingerprint images with greater resolution for potential forensic applications that are more resilient after use.Item Production of starch nanoparticles from agricultural byproducts and their applications in food industry(UMT, Lhr, 2024) USWAH KHALIDNew research proves that quinoa starch nanoparticles help enhance multiple food product developments. The research develops methods for making and evaluating QSNPs as it proves their utility in food products. We made QSNPs effective by adding acid hydrolysis and sound waves then adjusted their shape distribution. The test shows nanoparticle starch from quinoa helps make low-fat ice cream more flow able and stays stable longer. Our research discovered that QSNPs handle vitamin E very strongly while steadily releasing it to protect nutrients during digestion. Bioplastic products gained both strength and better environmental benefits when the scientists added QSNPs to the systems. Techniques of characterization such as “Scanning Electron Microscopy” (SEM), Energy Dispersive X-ray Spectroscopy (EDX) “X-ray Diffraction” (XRD) were engaged to investigate the field properties and behavior of physical of QSNPs. Further testing demonstrated that the incorporation of QSNPS dramatically enhanced the thermal stability of food products. The nanoparticles were also found to have better emulsification properties which makes them applicable in sauces and dairy substitutes. Beyond food applications, QSNPS showed potential in biodegradable packaging materials. Their Nano scale size allows greater interaction with other biopolymers, improving mechanical integrity. There was an observed increase in the shelf-life of perishable goods due to the retention of antioxidant activity. Furthermore, QSNPS could provide a cheaper and environmentally friendly solution for large-scale food industries. Using quinoa as a starch source diversifies agriculture while providing value to crops that are not fully utilized. The development of functional foods also requires active compounds to be encapsulated more efficiently which these nanoparticles offer. Future research plans aim to investigate their application in drug delivery systems and edible coatingsItem Synthesis and optimization of covalent−organic frameworks for photocatalytic degradation of methylene blue in water using box−behnken design(UMT, Lhr, 2024) ALISHBA AYUBThe biosphere is heavily impacted by environmental contamination caused by human activities, industrial output, nuclear power generation, and organic processes. These activities cause the discharge of a variety of hazardous compounds into the environment, notably heavy metal ions, organic dyes, and new pollutants such as food biotoxins and additives. Even in relatively small amounts, these contaminants pose severe health concerns to people. Organic contaminants in water are extremely harmful to both the environment and human health because of their mutagenic, poisonous, and carcinogenic properties. Various methods for the removal of water pollutants have been developed, including membrane processes, absorption, and photocatalytic degradation. Photocatalytic degradation is a highly effective and energy-efficient process that converts contaminants into tiny molecules that dissolve spontaneously. The semiconductor photocatalyst is an important part of the photocatalytic decomposition process. A variety of photocatalysts have been studied, including polymer-based materials, inorganic metal oxides/sulfides, metal-organic frameworks, graphitic carbon nitride and covalent organic frameworks. Covalent organic frameworks (COFs) are crystalline porous organic materials made up of organic building blocks held together by strong covalent bonds. Diverse COFs have been designed and deployed in areas such as sensing, gas storage, optoelectronics and catalysis. COFs have a large surface area, extended π-conjugate framework, and excellent stability, making them ideal for photocatalysis. COFs have attracted a lot of attention as photocatalysts because of their ability to degrade dyes with minimal energy consumption. In this presented work, melamine and 2,5-diydroxyterephthalic acid (DHTA) were used to synthesize a covalent organic framework (COFDHTA-MEL). The synthesized substance was fully characterised using fourier transform infrared spectroscopy. COFDHTA-MEL was employed as a photocatalyst for the breakdown of cationic methylene blue (MB) dye in aqueous solution under sunlight. This study is focused on three key factors including catalyst dosage (A), radiation time (B), and pH of solution (C), to evaluate their impact on MB removal. For the optimization of dye degradation process, a Box-Behnken Design (BBD) statistical research was carried out in combination with Response Surface Methodology (RSM). Parameters were chosen within suitable ranges through experiments involving varying catalyst amounts, pH and assessing radiation times. In this methodology, total 17 experiments were designed out of which the optimal dye degradation conditions were found to be 0.075 g L-1 of catalyst, 90 minutes of radiation, and a pH of 6. Moreover, the projected coefficient of regression (R2) value according to these optimal circumstances was 98%, indicating a strong correlation between prediction and experimental observation. These findings show that the COF has tremendous potential as a photocatalyst for removing organic dyes from water. Covalent Organic Frameworks offer promising future prospects as photocatalysts due to their large surface area, tunable porosity, and structural versatility. Research focusing on improving light absorption, stability, and broad-spectrum activity can significantly improve their efficiency. COFs can be tailored for environmental remediation, such as water purification as well as energy conversion processes like hydrogen production. Their incorporation with other materials can further enhance their photocatalytic performance, making them invaluable for sustainable solutions.Item Eco-Friendly Polymeric Composite for Corrosion Resistant Coatings(UMT, Lhr, 2024) RAFIQUE UR REHMANA unique biodegradable terpolymer composite with polyaniline and graphene oxide were developed using grafting methyl methacrylate, 2-ethylhexyl acrylate, ethyl acrylate and acrylonitrile as gelatin backbone with aid of an initiator ammonium persulfate (APS). Free radical polymerization was used for the development the terpolymer and its composites. The synthesized polymeric composites show outstanding antioxidant activity against ABTS and DPPH, with DPPH activity being greater than ABTS, as indicated by the low IC50 value (IC50 = 0.23 against DPPH and against ABTS IC50 = 0.94, respectively, was lower than that of ascorbic acid IC50. Over the course of three months, the degradation investigation showed that the weight loss for the terpolymer and composite was 7.20%, 7.15%, 16.50% and 15.01%, respectively. As determined by the soil burial method, the original weight of the terpolymer and its composite greater than before as a result of water adsorption and then decreased. Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC) were used to analyze the synthesized terpolymer and its composites. The FTIR spectrum of terpolymer shows strong bands at 2252 cm−1, 1723 cm−1, 1707 cm−1, 1146 cm−1, which attest to the monomer grafting with gelatin backbone. The TGA analysis shows that there’s a rapid decrease in weight is seen till around 450 °C and not completely destroyed till 600 oC.Item Synthesis and Optimization of Fe-BDC MOF@bioi based Photocatalyst for Methylene Blue Degradation using Box-Behnken Method(UMT, Lhr, 2024) AMNA WAHEEDWater pollution, predominantly from industrial dyes, poses severe environmental and health hazards. The degradation of these pollutants using advanced oxidation processes (AOPs) and photocatalytic approaches has emerged as a potential solution. This study focuses on the synthesis and optimization of metal organic frameworks (MOFs), precisely Fe-BDC MOF and its composite with bismuth oxyiodide (BiOI), for the photo-induced degradation of methylene blue (MB) dye. The Fe-BDC MOF was synthesized by an oil bath method by reacting ferric chloride hexahydrate with an organic ligand 1,4-benzene dicarboxylic acid. Whereas, the composites with BiOI was synthesized by incorporating the Fe-BDC MOF into a Bi(NO₃)₃.5H₂O solution, followed by the addition of KI, via a hydrothermal approach. The developed materials were characterized using Scanning Electron Microscopy (SEM), Energy Dispersive X-ray Spectroscopy (EDX), X-ray Spectroscopy (EDX), X-ray diffraction, UV-Visible spectroscopy and Fourier Transform Infrared Spectroscopy (FTIR), confirming the structural integrity and formation of the MOF and composites. According to the results, both Fe-BDC and Fe-BDC MOF@BiOI possessed morphology of hexagonal nanorods with the uniform dimensions and pointed tips with an average particle size of less than 1µm. Under visible light, Fe-BDC MOF@BiOI 5% and 10% were utilized as an innovative photocatalysts for the breakdown of cationic methylene blue (MB) dye in an aqueous solution. The incorporation of Fe BDC MOF with BiOI significantly improved the light induced degradation efficiency of MB compared to the Fe-BDC MOF alone. Fe-BDC@BiOI 5% showed superior photocatalytic degradation than MOF and fe-BDC@BiOI 10%. This enhancement is associated to increase absorption of visible light as well as reduced recombination charge-carrier. Box-Behnken Design (BBD) along with Response Surface Methodology (RSM) was exploited to maintain the experimental parameters for enhanced photocatalytic performance under solar radiation. The catalyst dosage, irradiation time, and pH were the crucial variables to be evaluated. The significant impacts of these parameters on the dye degradation were demonstrated by quadratic model derived from ANOVA analysis. The optimal parameters for dye degradation: a catalyst dosage of 0.03 to 0.05 grams, an irradiation time of 90 to 120 minutes and the pH of 3, were effectively identified by the BBD-RSM methodology. Higher degradation efficiency was observed under these optimized conditions, indicating the potential of these materials for removing organic dyes from contaminated water. Under these optimal conditions, the predicted coefficient of regression (R²) value using BBD-RSM was 97%, highlighting a strong connection between the experimental and predicted observation. The obtained results highlighted the Fe-BDC MOF@BiOI 5% composite as a strong potential and effective photocatalysts in for the decomposition of dye polluted water. This study effectively exploits both the synthesis and the application of Fe-BDC MOF and its Fe-BDC@BiOI composites for effective photocatalytic degradation of dyes. It contributes to synthesizing sustainable and effective solutions for alleviating industrial water pollution, highlighting the promising abilities of advanced materials in environmental remediation. Fe-BDC MOF and its BiOI composite represent a remarkable development in photocatalytic materials for environmental applications and their ability to degrade methylene blue dye under optimized parameters showcasing their potential for broader applications in wastewater treatment, providing an efficient approach in combating the industrial water pollution.Item Fine-Tuning of Boron Nano-rings with First Row Transition Metals to act as Single-Atom Catalyst for Hydrogen Evolution Reaction(UMT, Lhr, 2024) ASIF BILALIn the hunt for long-term Renewable Energy sources, Scientists and Researchers has expressed a strong interest in the Hydrogen evolution process (HER). Single-atom catalysts are regarded as extremely promising for future electro-catalysis due to properties such as excellent thermal stability and good electrical conductivity. The viability of First Row Transition Metals (Fe-Zn) adorning Boron Nano-rings (H* TMs@B12) as SACs for the HER is investigated using Density Functional Theory. The study looks into the Geometry and Electrical properties of doped Boron Nano-rings (Fe@B12, Co@B12, Ni@B12, Cu@B12, and Zn@B12). All calculations are based on the ωB97XD/6-31+G(d,p) level of theory. Among these, Zn@B₁₂ with a ∆GH* value of 0.238 eV, displays the highest activity due to its proximity to zero. Zn@B₁₂ exhibits remarkable stability (Eint = -0.21 eV). Doping with Zn considerably reduces the HOMO-LUMO gap of the Nano-cluster (from 6.80 to 4.84 eV), resulting in improved Conductive capabilities for the new catalyst. After the adsorption, Energy gap (Egap) for H*-Zn@B₁₂ is the smallest at 4.84 eV, and increase to 6.80 eV, followed by H*-B₁₂. The decrease in Energy gaps improves the conductivity of B₁₂ Nano-rings doped with Transition Metals. This work emphasizes the potential use of Boron 12 Nano-rings Doped with the Transition Metals on SAC systems quite as successful for HER catalysts. The absorption of Hydrogen on doped TMs@B12 has been shown to improve the stability of Nano-clusters significantly.Item Rational design of nickel iron layered double hydroxide for electrochemical water splitting process(UMT, Lhr, 2024) MASHAL BATOOLThe current study investigates the highly efficient electrocatalytic approach for water splitting. Progress made in developing materials that could lead to a simple, viable, and convenient method of producing hydrogen from water, which is of main interest currently due to the exhaustion of non-renewable resources. The goal was to create an efficient source to improve the catalytic activity of the precursor NiFe LDH by incorporating carbon foam (CF), followed by doping NiFe LDH with different ratios of CoNO3. The electrocatalyst NiFe layered double hydroxide (LDH) with various compositions of Cox (x = 0.00-0.194) was synthesized via a simple and environment friendly one-step hydrothermal process. The successful synthesis of all the materials with NiFe LDH each show specific electrocatalysis for HER, that suggests their potential as cost-effective and efficient tools for producing current (in mA) compared to other methods, which often involve noble-metal usage and complexities. The synthesized materials were evaluated for their electrocatalytic performance through cyclic voltammetry (CV), linear sweep voltammetry (LSV), and electrochemical impedance spectroscopy (EIS). From several compositions of Fe2+-doped layered double hydroxide (NiFe (II, III)-LDH) on carbon foam (NiFe@CF), (NiFe:CF = 1:10) evinces a current value -1.5 mA for HER. Experimental results indicated that optimizing NiFe with different Co-doping ratios deftly proved successful and an electrocatalyst for water splitting and self-powered electrochemical systems was established. The hopeful behavior of Co-doped NiFe LDH includes the technique for creating current for the electrochemical water splitting process (EWS) using electrochemical measures such as LSV, CV, and EIS. In this case, 1% NiFe+Cox (x = 0.194) showed the current value of 9.182 mA during OER while -54.00 mA during HER. CV was employed to investigate the charge transport behavior of the electrodes modified with NiFe LDH, NiFe@CFx (x=0.01 0.05, 0.005), 1:2, 1:10, and 2:1 respectively, and NiFe+Cox (x=0.00-0.194) LDH demonstrating a linear correlation between currents and scan rates. EIS was performed to examine the charge transfer resistance in oxidation and reduction reactions. Thus, it enabled to obtain the quantitative information of the electrochemical system by combination of acquiring these Bode and Nyquist plots. In comparison to all synthesized electrocatalysts, the optimized catalyst 1% NiFe+Cox (x= 0.194) outperformed other prepared ECs with a low onset potential of -1.12 V and a low overpotential of 327.5 mV at a current density of 10 mA/cm2. Overall, this research depicts the improved modified electrode by comparison of three working electrodes and then assessing the parameters that enhance electron transfer in selectively detecting current values suggesting promising potential for future needs of hydrogen fuel production.Item Construction of Cd-Co9S8@S-gc3n4 Heterojunction Porous Composites for the Efficient Removal of Dye Pollution in Water(UMT, Lhr, 2024) Ayesha TahirCadmium doped Cobalt Sulphide composite with Sulphur doped graphitic carbon nitride was prepared with band gap tuning at 2.0 eV which falls in the visible region of solar spectrum. The prepared photocatalyst successfully degraded the model dye (methylene blue) to 83% within 75 mins. The prepared catalyst was characterized using SEM, which revealed the distribution of nanosized particles with some agglomeration. The powder X-ray crystallographic data showed the crystallinity in the material as it is evident from the peaks 2θ values. The FTIR proved the successful preparation of metal sulphide bond at 670 cm-1. The outcomes of the analyses unequivocally demonstrated the successful fabrication of the heterojunction photocatalyst, which exhibited superior performance compared to the unmodified cobalt sulphide particles when subjected under visible light. This elevation in photocatalytic efficacy can be predominantly due to the proficient management of charge transfer dynamics, which is facilitated by the harmonization of energy levels at the interfacial region of the heterojunction. Moreover, the synergistic impact has played a pivotal role in amplifying the degradation efficacy targeting methylene blue, a widely utilized model organic dye. These empirical findings significantly underscore the intrinsic potential underpinning the devised approach for the effective decomposition of organic dyes for example methylene blue, within the realm of wastewater treatment applications, particularly in mitigating the challenges arising from water contamination linked to the textile industry.