Misbah Sarwar
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View article: Ab initio insights into support-induced sulfur resistance of Ni-based reforming catalysts
Ab initio insights into support-induced sulfur resistance of Ni-based reforming catalysts Open
Ni-based catalysts are well established for industrial H2 production via methane steam reforming; however, their susceptibility to sulfur poisoning necessitates expensive desulfurisation and limits the development of low temperature proces…
View article: Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles
Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles Open
The oxygen reduction reaction (ORR) is a key reaction in fuel cells and metal–air batteries, where high overpotentials remain a critical challenge despite extensive research. While experimental studies have revealed the importance of surfa…
View article: Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles
Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles Open
The Oxygen Reduction Reaction (ORR) is a key reaction in fuel cells and metal-air batteries, where high overpotentials remain a critical challenge despite extensive research. While experimental studies have revealed the importance of surfa…
View article: Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles
Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles Open
The Oxygen Reduction Reaction (ORR) is a key reaction in fuel cells and metal-air batteries, where high overpotentials remain a critical challenge despite extensive research. While experimental studies have revealed the importance of surfa…
View article: Multi-scale modeling and experimental investigation of oxidation behavior in platinum nanoparticles
Multi-scale modeling and experimental investigation of oxidation behavior in platinum nanoparticles Open
Hybrid experimental/simulation work to advance the understanding of platinum nanoparticle oxidation mechanisms.
View article: Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles
Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles Open
The Oxygen Reduction Reaction (ORR) is a key reaction in fuel cells and metal-air batteries involving multiple intermediates and parallel pathways. Unfortunately, the overpotential associated with the kinetic of the process is a significan…
View article: Multi-scale Modeling and Experimental Investigation of Oxidation Behavior in Platinum Nanoparticles
Multi-scale Modeling and Experimental Investigation of Oxidation Behavior in Platinum Nanoparticles Open
Understanding the oxidation behavior of Pt nanoparticles (NPs) is crucial for developing durable and efficient catalysts. In this study, we investigate the oxidation of a realistic Pt NP, retrieved from scanning transmission electron micro…
View article: The decisive role of CuI-framework O binding in oxidation half cycle of selective catalytic reduction
The decisive role of CuI-framework O binding in oxidation half cycle of selective catalytic reduction Open
Cu-exchanged zeolite is an efficient catalyst to remove harmful nitrogen oxides from diesel exhaust gas through the selective catalytic reduction (SCR) reaction. The SCR performance is structure dependent, in which a Cu with one adjacent f…
View article: Interactions between γ-alumina surfaces in water and aqueous salt solutions
Interactions between γ-alumina surfaces in water and aqueous salt solutions Open
Particle agglomeration is relevant to numerous industrial applications and consumer products. The present work explores interactions between and agglomeration of gamma (γ)-alumina nanoparticles in pure water and dilute aqueous salt solutio…
View article: Hydration Structures on γ-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations
Hydration Structures on γ-Alumina Surfaces With and Without Electrolytes Probed by Atomistic Molecular Dynamics Simulations Open
A wide range of systems, both engineered and natural, feature aqueous electrolyte solutions at interfaces. In this study, the structure and dynamics of water at the two prevalent crystallographic terminations of gamma-alumina, [110] and [1…
View article: Machine learning accelerated high-throughput screening of zeolites for the selective adsorption of xylene isomers
Machine learning accelerated high-throughput screening of zeolites for the selective adsorption of xylene isomers Open
A combination of machine learning and high throughput simulation has identified several potential zeolite structures that appear to outperform the leading commercially used material and explained the key factors for high selectivity.
View article: Strain effects in core–shell PtCo nanoparticles: a comparison of experimental observations and computational modelling
Strain effects in core–shell PtCo nanoparticles: a comparison of experimental observations and computational modelling Open
A per layer assessment of nanoparticle strain in Pt3Co nanoparticlesviaa combination of atomic resolution microscopy and computational modelling.
View article: Understanding the Dynamics of Fluorescence Emission during Zeolite Detemplation Using Time Resolved Photoluminescence Spectroscopy
Understanding the Dynamics of Fluorescence Emission during Zeolite Detemplation Using Time Resolved Photoluminescence Spectroscopy Open
Time resolved photoluminescence spectroscopy (TRPS) shows potential as a sensitive, nondestructive, high throughput, label-free laser-based spectroscopy technique capable of analyzing low concentrations of organic species adsorbed on and w…
View article: Comparing ammonia diffusion in NH<sub>3</sub>-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study
Comparing ammonia diffusion in NH<sub>3</sub>-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study Open
Neutron scattering and simulation studies reveal important consistencies and differences in ammonia mobility in small pore NH3-SCR zeolite catalysts.
View article: Perspective: Methods for large-scale density functional calculations on metallic systems
Perspective: Methods for large-scale density functional calculations on metallic systems Open
Current research challenges in areas such as energy and bioscience have created a strong need for Density Functional Theory (DFT) calculations on metallic nanostructures of hundreds to thousands of atoms to provide understanding at the ato…
View article: Effect of graphene support on large Pt nanoparticles
Effect of graphene support on large Pt nanoparticles Open
Large scale DFT calculations of Pt nanoparticles supported on graphene explore the non-trivial interplay of size and support effects.