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The current work studies the electrocatalytic performance of NaNbO$_3$ microcubes decorated with WO$_3$ nanoparticles on Printex L6 at varying concentrations (1%, 3%, 5%, and 10% by weight) for H$_2$O$_2$ electrogeneration aiming for future…
A central challenge in plasmonic upconversion is coupling between near-field engineering at the pump wavelength and local-density-of-optical-states (LDOS) engineering at the emission wavelengths. Here we show that a corrugated SU8/Au/Al2O3…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Adsorption energy distributions (AEDs) have emerged as a powerful and increasingly adopted descriptor for catalytic performance in high-entropy alloys and, more recently, in conventional metallic alloy nanocrystal catalysts. By accounting…
The nitrogen (N2) reduction reaction (NRR) is an eco-friendly alternative to the Haber-Bosch process to produce ammonia (NH3) with high sustainability. However, the significant magnitude of uphill energies in the multi-step NRR pathways is…
This article reports a concept of heat-induced topological modifications of non-layered WO 3 followed by successful synthesis of oxygen-vacant more-porous nanosheets with exposed active (002) facet. Experimental measurements and Density…
A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…
Quantum dot arrays in the form of molecular nanoporous networks are renown for modifying the electronic surface properties through quantum confinement. Here we show that, compared to the pristine surface state, the fundamental energy of the…
Several nitrogen-bearing molecules, such as methyl cyanide (or acetonitrile, CH$_3$CN) and methyl isocyanide (CH$_3$NC) of interest here, have been observed in various astrophysical environments. The accurate modeling of their abundance…
Reducible oxides are widely used catalyst supports that can increase oxidation reaction rates by transferring their lattice oxygen at the metal-support interface. The interfacial oxidation process is typically described in terms of a…
A general physics-based model is developed for heterogeneous electrocatalysis in porous electrodes and used to predict and interpret the impedance of solid oxide fuel cells. This model describes the coupled processes of oxygen gas…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the adsorption energy for an…
Exploring and developing low-cost, high-performance, and stable catalysts for the oxygen reduction reaction (ORR) is of great importance, though progress is ongoing. In this work, a simple evaporation-pyrolysis method is employed to…
Combining the excellent thermal and electrical properties of Cu with the high abrasion resistance and thermal stability of W, Cu-W nanoparticle-reinforced metal matrix composites and nano-multilayers (NMLs) are finding applications as…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
Transition metal oxides have been extensively studied and utilized as efficient catalysts. However, the strongly correlated behavior which often results in intriguing emergent phenomena in these materials has been mostly overlooked in…
This work describes the ethanol oxidation reaction (EOR) in alkaline medium using low-palladium nanoparticle electrocatalysts modified by Fe3O4 nano-octahedra and SnO2 nanorods. Operation studies on an alkaline direct ethanol fuel cell…
This study investigates the multiplicity information entropy of hadrons, anti-hadrons, baryons, and net-protons in central \(^{197}\)Au+\(^{197}\)Au collisions with impact parameters of 0$-$3 fm, using the ultrarelativistic quantum…
Porous monoliths are promising catalyst supports due to their high surface area, interconnected channels, thermal stability and mechanical robustness. However, their tunable topology complicates design: trade-offs between conversion and…