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The electrochemical oxidation of carbon monoxide adsorbed (COad) on platinum-on-carbon electrodes was studied via a methodology in which pre-adsorbed CO was partially oxidized by applying potentiostatic pulses for certain durations. The…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…
Monazite (CePO4) is widely used in U-Th-Pb geochronology due to its reliable age determinations, although isotopic disturbances often require nanoscale investigation to better understand the mechanisms at play. Atom Probe Tomography (APT)…
Observing solute hydrogen (H) in matter is a formidable challenge, yet, enabling quantitative imaging of H at the atomic-scale is critical to understand its deleterious influence on the mechanical strength of many metallic alloys that has…
Atom probe tomography (APT) fills a crucial need in the characterization workflow of materials by its ability to inform the 3D chemical microstructure at the nanoscale. As with any characterization techniques, APT has strengths and…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
Hydrogen is vital for sectors like chemicals and others, driven by the need to reduce carbon emissions. Proton Electrolyte Membrane Water Electrolysis (PEMWE) is a key technology for the production of green hydrogen under fluctuating…
Developing a bottom-up (molecular) theory for the electromechanical response of aperiodic materials is a prerequisite for understanding the piezoelectric properties of systems such as nanoparticles, (non-crystalline) polymers, or…
Understanding electrochemical phenomena at complex liquid solid interfaces requires linking real time structural dynamics with atomic scale interfacial chemistry. Here, we integrate operando synchrotron X-ray fluorescence and diffraction…
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…
We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…
A reliable and compact chemical mechanism of gas-phase methane pyrolysis leading to formation of large polycyclic aromatic hydrocarbon (PAH) molecules has been developed. This model is designed for studies of carbon nanostructure synthesis…
A Monte-carlo (MC) simulation procedure has been developed where the pair bond energies are allowed to take into account the various coordination numbers of surface atoms and the presence of adsorbates. The pair bond energies are calculated…
The upcoming flexible ultra-thin glass for foldable displays has attracted widespread attention as an alternative to rigid electronic smartphones. However, the detailed compositional effect of the chemical strengthening of the glass is not…
The global transition to hydrogen-based energy infrastructures faces significant hurdles. Chief among these are the high costs and sustainability issues associated with acid-based proton exchange membrane fuel cells. Anion exchange membrane…
Landau Damping (LD) mechanism of the Localized Surface Plasmon (LSP) decay is studied for the hybrid nanoplasmonic (metal core/dielectric shell) structures. It is shown that LD in hybrid structures is strongly affected by permittivity and…
We present first-principles calculations of the dI/dV characteristics of an H2 molecule sandwiched between Au and Pt electrodes in the presence of electron-phonon interactions. The conductance is found to decrease by a few percentage at…
Heavy quarks (charm and bottom) are a sensitive probe of the Quark-Gluon Plasma (QGP) created in high-energy nuclear collisions. The modification of their phase-space in the QGP reflects the physical property of the QGP because they are…