Shabeer Mian | University Of Peshawar (original) (raw)

Papers by Shabeer Mian

Research paper thumbnail of Environmental Carbonaceous Aerosols Conversion into Methanol Using a Zinc-Decorated ZnO Nanocage

Research paper thumbnail of Unraveling the Electrocatalytic Response of Zn-Substituted Nickel Ferrite for Overall Water Splitting

ACS applied energy materials, May 17, 2024

Research paper thumbnail of Density Functional Theory Study of Mussel Adhesive Protein (L-Dopa and Catechol) Cross-Linking

Research paper thumbnail of The study of structural, elastic, electronic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) using density functional theory

Materials Science Poland, Mar 1, 2017

Research paper thumbnail of Electrocatalytic behavior of glassy carbon electrode modified with ruthenium nanoparticles and ruthenium film

Journal of Applied Electrochemistry, Feb 5, 2016

The electrocatalytic behavior of glassy carbon (GC) electrode modified with ruthenium nanoparticl... more The electrocatalytic behavior of glassy carbon (GC) electrode modified with ruthenium nanoparticles and ruthenium film was studied for electrochemical reduction of nicotinamide adenine dinucleotide (NAD+). The surface of GC electrode was modified via cathodic deposition of nanosized ruthenium at different potentials. Scanning electron microscopy (SEM) images showed two kinds of surface morphologies based on deposition potential: Ru nanoparticles-decorated GC at −0.3 V and Ru film-coated GC at −0.5 V versus Ag/AgCl. The electrochemical behavior of Ru nanoparticles and Ru film-modified GC electrodes in phosphate buffer solution containing NAD+ was investigated using voltammetric techniques. A prominent cathodic peak was observed on bare GC and Ru nanoparticles-modified GC at −1.2 V versus Ag/AgCl which was related to NAD+ reduction. The electrochemical response of Ru film electrode was reversible, exhibiting a reduction peak at ca. −1.0 V and an oxidation peak at ca. −0.55 V which was attributed mainly to the hydrogen evolution reaction. Electrochemical impedance analysis indicated lower charge transfer resistance of Ru film electrode for hydrogen evolution as compared to GC and Ru nanoparticle electrodes. Ru film-modified electrode was found less reactive than the nanoparticles-modified GC electrode for NAD+ reduction reaction due to hydrogen evolution reaction that proceeds exclusively on Ru film.Graphical Abstract

Research paper thumbnail of Stabilizing a Nickel-Rich (LiNi<sub>0.89</sub>Co<sub>0.055</sub>Mn<sub>0.055</sub>O<sub>2</sub>) Cathode Material by Doping Zirconium or Molybdenum: A First-Principles Study

Journal of Physical Chemistry C, Dec 11, 2021

Research paper thumbnail of Exploring the structural and charge storage properties of Ni–ZnS/ZnO composite synthesized by one-pot wet chemical route

Materials Chemistry and Physics, Sep 1, 2020

Abstract Metal oxide-metal sulfide-based composites of desired properties are of great technologi... more Abstract Metal oxide-metal sulfide-based composites of desired properties are of great technological importance because of their applications ranging from photovoltaics to energy storage devices. Herein, we report on the structural and charge storage capabilities of nickel-doped zinc sulfide-decorated zinc oxide (Ni–ZnS/ZnO) composite prepared by wet chemical route. The synthesis of ZnO, Ni–ZnS, and Ni–ZnS/ZnO was performed at 80 °C in a single vessel which was followed by annealing at 300 °C for 1 h. Scanning electron microscopy (SEM) images indicated flower-like morphology of the ZnO decorated with Ni-doped ZnS (Ni–ZnS). The material exhibited characteristic X-ray diffraction (XRD) signals corresponding to ZnO and Ni–ZnS which confirmed the formation of a composite structure. Energy-dispersive X-ray analysis, UV–visible spectroscopy, and Fourier Transform Infrared (FTIR) spectroscopy measurements revealed the successful formation of Ni–ZnS/ZnO composites. Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) were carried out to examine the energy storage capabilities of the synthesized Ni–ZnS/ZnO composite. The composite electrode demonstrated a specific capacitance of 354 F g−1 in 1 M KOH electrolyte which was higher than that of the Ni–ZnS (154.7 F g−1) and ZnO (132 F g−1). The enhanced capacitive performance of the composite is attributed to the low charge transfer resistance and high electrochemically active specific surface area (27.54 m2 g−1), as revealed by EIS results.

Research paper thumbnail of Molecular Dynamics for Surface Deposition of a Carbon Nanotube via Collision

Journal of Physical Chemistry C, Aug 26, 2009

Research paper thumbnail of Adsorption of catechol on a wet silica surface: density functional theory study

Theoretical Chemistry Accounts, Jun 30, 2011

Research paper thumbnail of Enhanced Water Oxidation Photoactivity of Nano-Architectured α-Fe2O3–WO3 Composite Synthesized by Single-Step Hydrothermal Method

Journal of Electronic Materials, Jan 16, 2018

Research paper thumbnail of Template-Free Hydrothermal Growth of Nickel Sulfide Nanorods as High-Performance Electroactive Materials for Oxygen Evolution Reaction and Supercapacitors

Energy & Fuels, Mar 25, 2021

Transition-metal sulfides with nanostructured features grown on a conductive substrate have been ... more Transition-metal sulfides with nanostructured features grown on a conductive substrate have been suggested as a promising alternative to precious metal-based electrocatalysts for energy conversion ...

Research paper thumbnail of Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Scientific Reports, Jan 8, 2021

Research paper thumbnail of Molecular modeling and simulation of transition metal–doped molybdenum disulfide biomarkers in exhaled gases for early detection of lung cancer

Journal of Molecular Modeling, Jul 5, 2023

Research paper thumbnail of Shape controlled growth of hierarchical NixSy on stainless steel by solution processing with enhanced electrochemical energy storage performance

New Journal of Chemistry

A simple and one-step all solution-processed deposition of NixSy on a stainless steel substrate w... more A simple and one-step all solution-processed deposition of NixSy on a stainless steel substrate with controlled surface morphology dictated by the growth temperature and excellent electrochemical charge storage capabilities is presented.

Research paper thumbnail of Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment

Research paper thumbnail of Stabilizing a Nickel-Rich (LiNi0.89Co0.055Mn0.055O2) Cathode Material by Doping Zirconium or Molybdenum: A First-Principles Study

J. Phys. Chem. C , 2021

A cathode material containing Ni content over 80% suffers from a poor cycling performance, despit... more A cathode material containing Ni content over 80% suffers from a poor cycling performance, despite its promising performance in a lithium ion battery. By utilizing the first-principles calculation, we show that the stability and electrochemical performance of the NCM-89 material, LiNi0.89Co0.055Mn0.055O2, can be enhanced by doping with zirconium (+4) or molybdenum (+6). The present doping increases Ni2+s in the NCM-89 material and stabilizes the layer of transition metal by strengthening the Zr−O and Mo−O
bonds. The doping also suppresses the phase transition from a layered-oxide to a spinel structure by restraining the migration of Ni2+ and thereby mitigating the release of an oxygen gas.

Research paper thumbnail of Modulating Optoelectronic and Elastic Properties of Anatase TiO2 for Photoelectrochemical Water Splitting

Molecules

Titanium dioxide (TiO2) has been investigated for solar-energy-driven photoelectrical water split... more Titanium dioxide (TiO2) has been investigated for solar-energy-driven photoelectrical water splitting due to its suitable band gap, abundance, cost savings, environmental friendliness, and chemical stability. However, its poor conductivity, weak light absorption, and large indirect bandgap (3.2 eV) has limited its application in water splitting. In this study, we precisely targeted these limitations using first-principle techniques. TiO2 only absorbs near-ultraviolet radiation; therefore, the substitution (2.1%) of Ag, Fe, and Co in TiO2 significantly altered its physical properties and shifted the bandgap from the ultraviolet to the visible region. Cobalt (Co) substitution in TiO2 resulted in high absorption and photoconductivity and a low bandgap energy suitable for the reduction in water without the need for external energy. The calculated elastic properties of Co-doped TiO2 indicate the ductile nature of the material with a strong average bond strength. Co-doped TiO2 exhibited f...

Research paper thumbnail of Molecular Dynamics of Carbon Nanotubes Deposited on a Silicon Surface via Collision: Temperature Dependence

Bulletin of the Korean Chemical Society, 2011

Research paper thumbnail of Molecular Dynamics Simulation Study on the Carbon NanotubeInteracting with a Polymer

Bulletin of the Korean Chemical Society, 2012

Research paper thumbnail of Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment

Cancers, 2022

Simple Summary Nanocarriers have been used to solve the problems associated with conventional ant... more Simple Summary Nanocarriers have been used to solve the problems associated with conventional antitumor drug delivery systems, including no specificity, severe side effects, burst release and damaging the normal cells. It improves the bioavailability and therapeutic efficiency of antitumor drugs, while providing preferential accumulation at the target site. Various 2D nanomaterials such as graphene, MoS2, and WSe2 have been used as nanocarrier. The recent discovery of phosphorene has introduced new possibilities in designing a sensible drug delivery system, due to low cytotoxicity, biocompatibility, high surface to volume ratio, which can increase its drug loading capacity. The biodegradation of phosphorene inside the human body produces non-toxic intermediates, like phosphate. Phosphate is necessary for the formation of bone and teeth. Phosphate is also used by the cell for energy, cell membranes, and DNA (deoxyribonucleic acid). Therefore, phosphorene nanocarrier is not harmful, e...

Research paper thumbnail of Environmental Carbonaceous Aerosols Conversion into Methanol Using a Zinc-Decorated ZnO Nanocage

Research paper thumbnail of Unraveling the Electrocatalytic Response of Zn-Substituted Nickel Ferrite for Overall Water Splitting

ACS applied energy materials, May 17, 2024

Research paper thumbnail of Density Functional Theory Study of Mussel Adhesive Protein (L-Dopa and Catechol) Cross-Linking

Research paper thumbnail of The study of structural, elastic, electronic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) using density functional theory

Materials Science Poland, Mar 1, 2017

Research paper thumbnail of Electrocatalytic behavior of glassy carbon electrode modified with ruthenium nanoparticles and ruthenium film

Journal of Applied Electrochemistry, Feb 5, 2016

The electrocatalytic behavior of glassy carbon (GC) electrode modified with ruthenium nanoparticl... more The electrocatalytic behavior of glassy carbon (GC) electrode modified with ruthenium nanoparticles and ruthenium film was studied for electrochemical reduction of nicotinamide adenine dinucleotide (NAD+). The surface of GC electrode was modified via cathodic deposition of nanosized ruthenium at different potentials. Scanning electron microscopy (SEM) images showed two kinds of surface morphologies based on deposition potential: Ru nanoparticles-decorated GC at −0.3 V and Ru film-coated GC at −0.5 V versus Ag/AgCl. The electrochemical behavior of Ru nanoparticles and Ru film-modified GC electrodes in phosphate buffer solution containing NAD+ was investigated using voltammetric techniques. A prominent cathodic peak was observed on bare GC and Ru nanoparticles-modified GC at −1.2 V versus Ag/AgCl which was related to NAD+ reduction. The electrochemical response of Ru film electrode was reversible, exhibiting a reduction peak at ca. −1.0 V and an oxidation peak at ca. −0.55 V which was attributed mainly to the hydrogen evolution reaction. Electrochemical impedance analysis indicated lower charge transfer resistance of Ru film electrode for hydrogen evolution as compared to GC and Ru nanoparticle electrodes. Ru film-modified electrode was found less reactive than the nanoparticles-modified GC electrode for NAD+ reduction reaction due to hydrogen evolution reaction that proceeds exclusively on Ru film.Graphical Abstract

Research paper thumbnail of Stabilizing a Nickel-Rich (LiNi<sub>0.89</sub>Co<sub>0.055</sub>Mn<sub>0.055</sub>O<sub>2</sub>) Cathode Material by Doping Zirconium or Molybdenum: A First-Principles Study

Journal of Physical Chemistry C, Dec 11, 2021

Research paper thumbnail of Exploring the structural and charge storage properties of Ni–ZnS/ZnO composite synthesized by one-pot wet chemical route

Materials Chemistry and Physics, Sep 1, 2020

Abstract Metal oxide-metal sulfide-based composites of desired properties are of great technologi... more Abstract Metal oxide-metal sulfide-based composites of desired properties are of great technological importance because of their applications ranging from photovoltaics to energy storage devices. Herein, we report on the structural and charge storage capabilities of nickel-doped zinc sulfide-decorated zinc oxide (Ni–ZnS/ZnO) composite prepared by wet chemical route. The synthesis of ZnO, Ni–ZnS, and Ni–ZnS/ZnO was performed at 80 °C in a single vessel which was followed by annealing at 300 °C for 1 h. Scanning electron microscopy (SEM) images indicated flower-like morphology of the ZnO decorated with Ni-doped ZnS (Ni–ZnS). The material exhibited characteristic X-ray diffraction (XRD) signals corresponding to ZnO and Ni–ZnS which confirmed the formation of a composite structure. Energy-dispersive X-ray analysis, UV–visible spectroscopy, and Fourier Transform Infrared (FTIR) spectroscopy measurements revealed the successful formation of Ni–ZnS/ZnO composites. Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) were carried out to examine the energy storage capabilities of the synthesized Ni–ZnS/ZnO composite. The composite electrode demonstrated a specific capacitance of 354 F g−1 in 1 M KOH electrolyte which was higher than that of the Ni–ZnS (154.7 F g−1) and ZnO (132 F g−1). The enhanced capacitive performance of the composite is attributed to the low charge transfer resistance and high electrochemically active specific surface area (27.54 m2 g−1), as revealed by EIS results.

Research paper thumbnail of Molecular Dynamics for Surface Deposition of a Carbon Nanotube via Collision

Journal of Physical Chemistry C, Aug 26, 2009

Research paper thumbnail of Adsorption of catechol on a wet silica surface: density functional theory study

Theoretical Chemistry Accounts, Jun 30, 2011

Research paper thumbnail of Enhanced Water Oxidation Photoactivity of Nano-Architectured α-Fe2O3–WO3 Composite Synthesized by Single-Step Hydrothermal Method

Journal of Electronic Materials, Jan 16, 2018

Research paper thumbnail of Template-Free Hydrothermal Growth of Nickel Sulfide Nanorods as High-Performance Electroactive Materials for Oxygen Evolution Reaction and Supercapacitors

Energy & Fuels, Mar 25, 2021

Transition-metal sulfides with nanostructured features grown on a conductive substrate have been ... more Transition-metal sulfides with nanostructured features grown on a conductive substrate have been suggested as a promising alternative to precious metal-based electrocatalysts for energy conversion ...

Research paper thumbnail of Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Scientific Reports, Jan 8, 2021

Research paper thumbnail of Molecular modeling and simulation of transition metal–doped molybdenum disulfide biomarkers in exhaled gases for early detection of lung cancer

Journal of Molecular Modeling, Jul 5, 2023

Research paper thumbnail of Shape controlled growth of hierarchical NixSy on stainless steel by solution processing with enhanced electrochemical energy storage performance

New Journal of Chemistry

A simple and one-step all solution-processed deposition of NixSy on a stainless steel substrate w... more A simple and one-step all solution-processed deposition of NixSy on a stainless steel substrate with controlled surface morphology dictated by the growth temperature and excellent electrochemical charge storage capabilities is presented.

Research paper thumbnail of Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment

Research paper thumbnail of Stabilizing a Nickel-Rich (LiNi0.89Co0.055Mn0.055O2) Cathode Material by Doping Zirconium or Molybdenum: A First-Principles Study

J. Phys. Chem. C , 2021

A cathode material containing Ni content over 80% suffers from a poor cycling performance, despit... more A cathode material containing Ni content over 80% suffers from a poor cycling performance, despite its promising performance in a lithium ion battery. By utilizing the first-principles calculation, we show that the stability and electrochemical performance of the NCM-89 material, LiNi0.89Co0.055Mn0.055O2, can be enhanced by doping with zirconium (+4) or molybdenum (+6). The present doping increases Ni2+s in the NCM-89 material and stabilizes the layer of transition metal by strengthening the Zr−O and Mo−O
bonds. The doping also suppresses the phase transition from a layered-oxide to a spinel structure by restraining the migration of Ni2+ and thereby mitigating the release of an oxygen gas.

Research paper thumbnail of Modulating Optoelectronic and Elastic Properties of Anatase TiO2 for Photoelectrochemical Water Splitting

Molecules

Titanium dioxide (TiO2) has been investigated for solar-energy-driven photoelectrical water split... more Titanium dioxide (TiO2) has been investigated for solar-energy-driven photoelectrical water splitting due to its suitable band gap, abundance, cost savings, environmental friendliness, and chemical stability. However, its poor conductivity, weak light absorption, and large indirect bandgap (3.2 eV) has limited its application in water splitting. In this study, we precisely targeted these limitations using first-principle techniques. TiO2 only absorbs near-ultraviolet radiation; therefore, the substitution (2.1%) of Ag, Fe, and Co in TiO2 significantly altered its physical properties and shifted the bandgap from the ultraviolet to the visible region. Cobalt (Co) substitution in TiO2 resulted in high absorption and photoconductivity and a low bandgap energy suitable for the reduction in water without the need for external energy. The calculated elastic properties of Co-doped TiO2 indicate the ductile nature of the material with a strong average bond strength. Co-doped TiO2 exhibited f...

Research paper thumbnail of Molecular Dynamics of Carbon Nanotubes Deposited on a Silicon Surface via Collision: Temperature Dependence

Bulletin of the Korean Chemical Society, 2011

Research paper thumbnail of Molecular Dynamics Simulation Study on the Carbon NanotubeInteracting with a Polymer

Bulletin of the Korean Chemical Society, 2012

Research paper thumbnail of Molecular Modelling of Optical Biosensor Phosphorene-Thioguanine for Optimal Drug Delivery in Leukemia Treatment

Cancers, 2022

Simple Summary Nanocarriers have been used to solve the problems associated with conventional ant... more Simple Summary Nanocarriers have been used to solve the problems associated with conventional antitumor drug delivery systems, including no specificity, severe side effects, burst release and damaging the normal cells. It improves the bioavailability and therapeutic efficiency of antitumor drugs, while providing preferential accumulation at the target site. Various 2D nanomaterials such as graphene, MoS2, and WSe2 have been used as nanocarrier. The recent discovery of phosphorene has introduced new possibilities in designing a sensible drug delivery system, due to low cytotoxicity, biocompatibility, high surface to volume ratio, which can increase its drug loading capacity. The biodegradation of phosphorene inside the human body produces non-toxic intermediates, like phosphate. Phosphate is necessary for the formation of bone and teeth. Phosphate is also used by the cell for energy, cell membranes, and DNA (deoxyribonucleic acid). Therefore, phosphorene nanocarrier is not harmful, e...