A5101526908- Catalytic Processes in Materials Science
- 2D Materials and Applications
- Graphene research and applications
- Boron and Carbon Nanomaterials Research
- Catalysis and Oxidation Reactions
- Catalysts for Methane Reforming
- MXene and MAX Phase Materials
- Chalcogenide Semiconductor Thin Films
- Advanced Chemical Physics Studies
- CO2 Reduction Techniques and Catalysts
- nanoparticles nucleation surface interactions
- Advanced Photocatalysis Techniques
- Electronic and Structural Properties of Oxides
- Advanced Thermoelectric Materials and Devices
- Semiconductor materials and interfaces
- Crystallography and molecular interactions
- Ultrasonics and Acoustic Wave Propagation
- Nanomaterials for catalytic reactions
- Crystallization and Solubility Studies
- Seismic Waves and Analysis
- Catalysis and Hydrodesulfurization Studies
- Carbon Nanotubes in Composites
- Semiconductor materials and devices
- Ammonia Synthesis and Nitrogen Reduction
- Acoustic Wave Phenomena Research
Pakistan Institute of Nuclear Science and Technology
2011-2024
Government College University, Lahore
2024
Pakistan Institute of Engineering and Applied Sciences
2013-2022
Abdus Salam Centre for Physics
2013-2017
Quaid-i-Azam University
1994-2015
COMSATS University Islamabad
2007-2011
Eindhoven University of Technology
2009-2011
First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and, Be with boron (B) co-doped graphene systems.
Liquid-phase-exfoliated, pristine graphene nanosheets (GNSs) are dispersed in thermoplastic polyurethane (TPU) to obtain free-standing conducting composite films. The composites tested for electromagnetic interference (EMI) shielding applications the X-band (8–12 GHz). A constant increase attenuation is observed as a function of GNS loading (0–0.12 Vf). EMI effectiveness about 1 dB neat polymer enhanced 14 at 0.12 Vf energy dissipated due network formed inside. Conducting behavior GNS–TPU...
First-principles density functional theory (DFT) based calculations were carried out to investigate the structural and electronic properties of beryllium nitrogen co-doped BeN/BeO molecules-doped graphene systems.
The chemistry of oxygen, hydrogen, water, and other species containing both oxygen hydrogen atoms on the anatase TiO(2) (001) surface is investigated by DFT. adsorption energy radicals depends appreciably position mode adsorption, coverage. Molecular interact weakly with clean surface. However, H(2)O dissociates spontaneously to give two nonidentical hydroxyl groups, this provides a model for hydroxylation surfaces water. mobility groups created water splitting initially impeded diffusion...
Density functional theory calculations were performed to examine the formation of oxygen atom vacancies on three model surfaces namely, clean anatase TiO2(001) and, Au3 and Au10 clusters supported TiO2(001). On Au/TiO2 systems, different types lattice atoms can be identified: Ti-O-Au bridge, Ti-O-Ti bridge in perimeter Au cluster away from cluster, surface. The variation ΔG° with temperature for surface O vacancy was calculated these situations using total-energy, vibrational structure...
Adsorption and dissociation mechanisms of H<sub>2</sub>S on a TiO<sub>2</sub>(001) surface were elucidated using first principles calculation based the density functional theory.
Understanding the effect of nano-structuring and metal doping on properties copper-based clusters is crucial to developing effective catalysts for electrochemical conversion CO2 value-added chemicals. We present a computational approach based density functional random structure searching investigate structures mono- bi-bimetallic nanoclusters, activation catalyst, mechanism dissociation. have applied this predict catalytic Cun (n = 1–55) (Cu-M)m (M Fe, Sn, Zn with 1 ≤ m 27) nanoclusters....
Density functional theory calculations within the generalized gradient approximations were employed to examine molecular oxygen adsorption, decomposition, and CO oxidation upon a number of Cu modified Au surfaces cleavaged in (100) orientation. Amount was varied on slab optimize model, which serves as best one investigate synergic effect between for process. The adsorption energy O2 varies −0.61 −2.20 eV depending surface composition. O–O bond activation up 1.86 Å has been observed most...
First-principles density functional theory (DFT) calculations were carried out to investigate the rectangular and hexagonal doping of graphene with B, N, O.
Abstract In 2D semiconductors, doping offers an effective approach for modulating their structural and electronic properties-owing to the creation of newly formed chemical bonds bond relaxation. By means density functional theory (DFT), we systematically explored properties monolayer MoS 2 doped with X-atoms (X comprises metals Li, Be, Al; metalloids B, Si; non-metals (NMs) C, N, P, O NM atoms belonging halogen group (F, Cl)). The bonding nature host structures elements have been determined...
The field refracted by a Wood lens is determined analytically and numerically in the focal region Maslov's method.Results are compared with those obtained weak focusing approximation Kirchhoff's diffraction integral.Agreement among them fairly good when parameters satisfy conditions associated to approximation.
We calculate the energetics of CO oxidation on extended surfaces particular structures chosen to maximize their reactivity towards either O2 dissociation, after which + O CO2 is a facile reaction, or from molecular and CO. identified two configurations Au atoms for these reactions are feasible. A site consisting four in square geometry appears well suited dissociating oxygen. Au38 cluster exposing this provides most favourable oxidation.
Abstract The water‐gas‐shift reaction (WGSR) is an important industrial process that can be significantly enhanced at suitable catalyst surfaces. In this work, we investigate the catalytic behavior of metallic Cu(1 0 0) and bimetallic Cu–Au(1 With density functional theory calculations, variation in Gibbs free energy (Δ G °), activation barriers, rate constants for WGSR are calculated. Δ ° water dissociation shows spontaneous up to 520 K on surface 229 surface. calculated also show much more...
Density functional theory calculations were performed to model a reaction relevant bimetallic surface and study the water gas shift reaction.