M.Phil / MS
Permanent URI for this collectionhttps://repository.cuilahore.edu.pk/handle/123456789/30
This collection archives the complete set of theses produced by students of the COMSATS University Islamabad, Lahore Campus.
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Item Amino Acid Based MOF: A Promising Green Material for Electrochemical Sensing of Heavy Metal Ions (HMIs)(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Hooria Aslam; CIIT/SP24-R06-008/LHR; Dr. Lubna Sherin; LHR TP 10017Heavy metal ion (HMI) contamination in freshwater resources has become a serious environmental and public health concern worldwide. Toxic metals such as lead (Pb) and mercury (Hg) can accumulate in living organisms and pose significant health risks due to their persistence and non-biodegradable nature. Therefore, the development of efficient and sensitive methods for the detection of HMIs in water is essential before its utilization for domestic, agricultural, and industrial purposes. This study presents the synthesis of an amino acid-based Metal–Organic Framework (MOF) as a green and effective material for electrochemical sensing of heavy metal ions. An energy-efficient microwave-assisted synthesis method was employed to prepare a MOF using bismuth and cobalt as central metal ions and L-tyrosine as the organic linker. L-tyrosine, a naturally occurring and biocompatible amino acid, was selected to enhance the environmental sustainability of the synthesized material. Microwave synthesis offers several advantages, including reduced reaction time, lower energy consumption, high product yield, and minimal environmental impact. The synthesized MOF exhibited excellent surface characteristics suitable for sensing applications. The incorporation of the ionic liquid BMIM BF₄ significantly improved the electrical conductivity, increased the availability of adsorption sites for heavy metal ions, and enhanced the sensing performance of the material. The developed electrochemical sensing platform demonstrated a large active surface area, efficient charge transfer capability, enhanced conductivity, and good operational stability. The structural and physicochemical properties of the synthesized composite were characterized using Fourier Transform Infrared Spectroscopy (FTIR) and X-ray Diffraction (XRD) techniques. Furthermore, the electrochemical performance of the MOF-based electrode (L-Tyr-BiCo/IL/GCE) was evaluated through cyclic voltammetry and electrochemical impedance spectroscopy. The results indicate that the developed amino acid-based MOF is a promising green material for the sensitive and reliable detection of heavy metal ions in aqueous environmentsItem Enhanced Hydrogen Storage and Dissociation on Metal Doped g-C3N4 via Electric Field Modulation: A DFT Study(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Syed Muhammad Zareef; CIIT/SP24-R06-023/LHR; Prof. Dr. Mazhar Amjad Gilani; LHR TP 10027Hydrogen is a clean and sustainable energy source, yet its efficient storage and activation is still a challenge for sustainable energy solutions. This research provides theoretical study of late 3d transition metals (TM=Fe, Co, Ni, Cu, Zn) doped graphitic carbon nitride (TM@g-C3N4) systems using density functional theory with focus on adsorption and activation of hydrogen molecule. NBO charge analysis gives effective charge transfer between the transition metal centers and the g-C3N4 sheet. Frontier molecular orbital analysis and HOMO–LUMO gap provide enhanced electronic reactivity for all TM doped systems, while Co@g-C3N4 showing balance between reactivity and stability. Among all, Co@g-C3N4 has higher hydrogen adsorption with adsorption energy of -0.59 eV. The gravimetric hydrogen storage capacity of Co@g-C3N4 is up to 8.55 wt%, making it a suitable hydrogen storage material. Furthermore, the application of an external electric field modulated adsorption behavior, where positive fields increased adsorption energy, while negative fields decreased adsorption energy. Overall, this work establishes Co@g-C3N4 as an efficient single-atom catalyst and hydrogen storage material.Item PEDOT-GO Nanocomposites Based Detection of DNA Fragments Resulting from UV Induced dsDNA Damage(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Tahreem Zahid; CIIT/SP24-R06-016/LHR; Dr. Mian Hasnain Nawaz; LHR TP 10022DNA oxidative damage, particularly 8-oxoguanine (8-OxoG), is a biomarker of great significance as it leads to genomic instability and diseases, so a sensitive electrochemical platform to detect 8-oxoG using a poly(3,4-ethylenedioxythiophene) (PEDOT)/reduced graphene oxide (rGO)/ZnO nanocomposite have been proposed. The density functional theory (DFT) screening of the late transition metal oxide/rGO hybrids showed ZnO to be the most reactive matrix towards 8-oxoG, which is also consistently supported by the QTAIM, MEP and IRI analysis, which shows that Zn and O are partially covalently bonded and thus provides a strong interaction with the oxidative lesion of DNA. PEDOT/rGO-ZnO film was formed through the electropolymerization and electrodeposition processes on SPE and characterized using Fourier-transform infrared spectroscopy, scanning electronic microscopy and X-ray diffraction studies, which proved the successful synthesis of an effective and uniform hybrid network. The electrochemical performance was assessed by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS) and differential pulse voltammetry (DPV). The partially covalent ZnO-rGO interface increases stability and charge transfer, making the PEDOT/rGO-ZnO composite a promising device in real- time on-site detection of oxidative DNA damage.Item Molybdenum Disulfide-Metal Organic Framework as Electrode Material for Heavy Metal Ions Detection in Aqueous Media(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Fatima Amjad; CIIT/SP24-R06-006/LHR; Dr. Sara Riaz; LHR TP 10017Heavy metal ions (HMIs) are highly hazardous environmental pollutants that pose major threats to aquatic ecosystems and human health due to their non-biodegradable nature and strong tendency to accumulate in living organisms. Therefore, it is essential to develop efficient electrode materials for their electrochemical detection in water. For heavy metal ions detection, a hybrid electrode material based on molybdenum disulfide (MoS₂) and an ytterbium-based metal–organic framework (Yb-MOF) was synthesized and characterized. MoS₂@Yb-MOF composite was developed by synthesizing MoS2 nanosheets and combining them with Yb-MOF to synergistically integrate the active edge sites of MoS2 with high surface area and abundant coordination sites of porous framework of the Yb-MOF. A flexible and conductive electrode was fabricated by directly integrating the composite onto a carbon cloth surface. The successful formation of composite material was confirmed through structural and morphological characterization using X-ray diffraction, Fourier transform infrared spectroscopy, and scanning electron microscopy. Electrochemical studies conducted using cyclic voltammetry and electrochemical impedance spectroscopy confirmed improved charge transfer behavior and enhanced electrochemical activity of the composite electrode relative to the individual components. These results suggested that the MoS₂@Yb-MOF composite is a promising electrode material for electrochemical detection of heavy metal ions in aqueous media.Item Synthesis of MOF@Ppy Nanocomposite as Electrochemical Sensing Platform for Pollutant Detection(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2026) Saira Nasir; CIIT/SP24-R06-026/LHR; Dr. Lubna Sherin; LHR TP 10029Since the infrastructure for the management of water quality and sanitation could not support the rising numbers due to the growing population and urbanization, especially in emerging countries, the problem associated with higher metal levels becomes an important issue in water quality in most cities that are growing very quickly. An effective way for the detection of Pb²⁺ and Hg²⁺ in water, which are hazardous to the environment and human health, becomes very important. Co-Zr-CAU-28@Ppy is a conductive nanocomposite with the structure consisting of the linker molecule ‘2,5-furan dicarboxylic acid.’ Zirconium tetrachloride and cobalt nitrate hexahydrate are the metal ions. This study employs an innovative method for the preparation of the compound through the use of microwave. The purity and quality of the compounds are checked through respective FT-IR and XRD analyses. After this, the electrochemical analysis CV test was carried out to verify the good conductivity of the composite. Chemicals are compounds that have a specific chemical structure. The number of chemicals is vast; hence chemicals can be classified based on their nature, application, and interaction with the organisms in the environmentItem Development of a Modified Porphyrin Based Composite for Biomedical Application(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Husnain Ali Awan; CIIT/SP24-R06-022/LHR; Dr. M. Shahid Nazir; LHR TP 10026Zn-TCPP@CNC, a novel fluorescent nanocomposite was prepared by conjugation of Zn-TCPP and CNC. That Zn2+ ions have been successfully coordinated with the porphyrin core, the key functional groups are retained, and the MOF interacts well with the CNC support have been confirmed by structural and optical characterizations, such as UV-Vis, FTIR, and XRD. FESEM analysis showed rod shaped morphology with MOF particles decorated on the surface, this leads to high surface area and less aggregation of the MOF particles, which is ideal in sensing application. Fluorescence of Zn-TCPP@CNC was studied in the process of selectively detecting ascorbic acid. The material had maximum absorption at 420 nm, and showed fluorescence emission spectra with peaks between 600-700nm, which was effectively quenched with the help of ascorbic acid through a photoinduced electron transfer process. Optimization experiments have shown that a material concentration of 200 mL gave both stable and reproducible fluorescence values. The specificity of the sensor was proved by selectivity experiments, which showed low interference with glucose, fructose, urea, uric acid and biogenic amines. Sensitivity analyses demonstrated that the quenching effect was concentration-dependent, and, therefore, allowed the quantitative determination of ascorbic acid. The slope of the calibration curve and the standard deviation of the blank values were used to determine the limit of detection (LOD) which is 18.29 µM. This is explained by the fact that quenching is because of effective molecular interactions, such as hydrogen bonding and photoinduced electron transfer. These findings suggest that Zn-TCPP@CNC is a sensitive, selective, and reliable platform of fluorescence detection of ascorbic acid.Item Computational Investigation of Functionalized Carbon Dots for Detection of Enrofloxacin(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Fatima Mahmood; CIIT/SP24-R06-019/LHR; Dr. Sobia Tabassum; LHR TP 10024The overuse of antibiotics is a leading cause of drug-resistant bacteria. Diagnosis and prevention from Enrofloxacin (ENR), a veterinary drug, are required. Due to its overdose it cause serious issues in humans. Many existing methods for detecting antibiotic residues in food are expensive and not easily accessible. There is a need to develop efficient and affordable alternatives. This study explores the functionalization and doping of Carbon dots to enhance its adsorption on ENR. Adsorption energy is depending upon the optimized geometries, adsorption energies, NBO, FMO, QTAIM and IRI analyses. Results reveal the physiosorption of ENR on M@NCDs. ENR was adsorbed on M@NCDs with the adsorption energy of -12kcal/mol. IRI and QTAIM confirmed Van der Waals interactions between ENR and M@NCDs. The band gap changes is determined by molecular orbital analysis, to study the electronic transitions. NBO and MEP analysis confirms the charge transfer from ENR to M@NCDs. The charge transfer decrease the bond stretching frequency of carbonyl bond of ENR in three complexes (ENR-Li@NCDs, ENR- Na@NCDs and ENR-K@NCDs). The IRI analysis supports the potential application of M@NCDs in IR-based sensors.Item Transition Metal Doped B12N12 Nanocage as Single Atom Catalyst for Nitrogen Reduction to Ammonia: A DFT Study(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2026) Arshia Irfan; CIIT/SP24-R06-003/LHR; Prof. Dr. Mazhar Amjad Gilani; LHR TP 10015Ammonia (NH3) is a crucial chemical used in fertilizer production and is now being recognized as a carbon-free hydrogen transporter for renewable energy applications. Despite its significance, the commercial synthesis of ammonia (NH3) relies primarily on the century-old Haber-Bosch process, which consumes large amounts of fossil fuels and contributes significantly to global CO2 emissions. As a result, establishing sustainable, low- energy routes for ammonia production under moderate settings has become a top research focus. The electrochemical nitrogen reduction reaction (eNNR) is a promising option, but its practical application is limited by slow N2 activation kinetics, low Faradaic efficiency, and competition with the hydrogen evolution reaction (HER). The TM-doped B12N12 nanocages as enhanced single atom catalyst (SACs) for effective electrochemical NH3 production are examined. In this study, density functional theory (DFT) simulations are performed to assess the structural integrity, thermodynamic stability, adsorption behavior, and electrical characteristics of different TM@B12N12 combinations. Interaction energy is calculated to investigate the stability of all transition metal doped boron nitride (B12N12) complexes, with the highest interaction energy observed for Ti@B12N12. Moreover, electronic analyses, such as Frontier Molecular Orbital (FMO), Natural Bond Orbital (NBO), Quantum Theory of Atoms in Molecules (QTAIM) and Molecular Electrostatic Potential (MEP), are used to investigate orbital interactions and to interpret shared or partially covalent interactions and charge transfer dynamics and bond characteristics during N2 adsorption and reduction. The adsorption of molecular nitrogen on the TM@B12N12 complexes exhibits negative adsorption energy, confirming the exothermic nature of N2 adsorption. Among the screened candidates, the Nickle-doped nanocage (Ni@B12N12) demonstrates outstanding catalytic performance, characterized by strong and favorable N2 adsorption, effective electron donation/ back-donation, and robust bonding properties, as proven by QTAIM parameters. The MEP and NBO investigations show a considerable charge distribution between active sites and N2 molecules, enhancing its activation. The prediction energy barrier for the potential-determining step (PDS) is 0.4258eV, indicating the catalyst’s thermodynamic feasibility for efficient ammonia synthesis. This study emphasizes that the TM@B12N12 complexes, i.e., Ni@B12N12 system, serves as a viable SAC platform for sustainable ammonia production. Atomic level insights guide the design of next generation of eNNR catalysts with higher selectivity and energy efficiency.Item Antibacterial Drug-Loaded Stimuli-Responsive Electrospun Thin Films for Wound Healing(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Sawera Malik; CIIT/SP24-R06-015/LHR; Dr. Mustansara Yaqub; LHR TP 10021This study reports the preparation of pH-sensitive electrospun composite membranes, made of Eudragit L100 and hydroxypropyl methylcellulose (HPMC), and loaded with ciprofloxacin, to heal an infected wound. These membranes had a bead-free, uniform nanofibrous and microfibrous structure with fiber diameter of 633nm and 1.79μm. Introduction of the antibiotic resulted in significant improvement in hydrophilicity with a contact angle reduced from 76.98° to 64.56°, and swelling capacity increased about 430% and thus facilitating absorption of the wound exudate and maintaining a damp microenvironment that allows tissue regeneration. The membranes showed 5.6MPa maximum stress with 3.4% strain in dry conditions and 1.1MPa stress with 12% strain in wet conditions. At pH 7.4, more than 75% membrane is degraded, while at pH 5.6, less than 10% is degraded in 14 days. The drug release at pH 7.4 is almost 77% and less than 20% at pH 5.6. These composite membranes showed pH-dependent degradation and drug-release kinetics.Item Enhanced Hydrogen Dissociation on Bi-metallic Half-Sandwiched Complex: A DFT study(Library Information Services, COMSATS University Islamabad, Lahore Campus, 2025) Amna Zafar; CIIT/SP24-R06-002/LHR; Dr .Sara Riaz LHR TP 10014Hydrogen dissociation is an important reaction in the development of clean and sustainable energy technologies, and catalysts capable of reacting with molecular hydrogen effectively are needed to overcome the rising level of environmental pollution and traditional energy sources depletion. Clean and renewable energy sources, including hydrogen, are the potential solutions to these issues that receive more and more attention. This work has employed the simulations of the density functional theory to examine the adsorption and dissociation characteristics of hydrogen on 𝜂6-C6H6 bimetallic half-sandwiched complexes. The thermodynamic stability of all the complexes is confirmed by the calculated interaction energies, and results in negative interactions between the metals and the ligands and between the metals. Interaction energy of maximum value (-3.98 eV) occurred in FeCr(η⁶-C6H6). Electronic structure calculations of frontier molecular orbitals (FMO) and natural bond orbital (NBO) simulations show that there is a significant redistribution of charge across the bimetallic structure with profound effects of metal-metal cooperation on catalytic activity. Interaction region indicator (IRI) studies elucidated the nature of bonding contacts by showing that there were shared or partially covalent bonds in the catalytic systems.. Hydrogen adsorption and dissociation pathways is studied for all optimized complexes. Among all optimized complexes, FeMn(η⁶-C₆H₆) has an extraordinarily low activation barrier (0.18 eV), indicating greater catalytic efficiency for hydrogen dissociation. The increased activity is governed by effective charge transfer from the bimetallic centers to the antibonding orbitals of hydrogen, resulting in considerable H–H bond weakening. The pivotal insights gained from this study enhance our understanding about the stability, electronic properties and hydrogen dissociation reaction of bimetallic half sandwiched complexes.