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Recent rapid progress in efficiencies for solar water splitting by photoelectrochemical devices has enhanced its prospects to enable storable renewable energy. Efficient solar fuel generators all use tandem photoelectrode structures, and…
Ultrafast measurement technology provides essential contributions to our microscopic understanding of the properties and functions of solids and nanostructures. Atomic-scale vistas with ever-growing spatial and temporal resolution are…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
Electrostatic interactions fundamentally govern the structure and transport of electrolytes. In concentrated electrolytes, however, electrostatic and steric correlations, together with ion-solvent coupling, give rise to complex behavior,…
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product…
We seek to accelerate and increase the size of simulations for fluid-structure interactions (FSI) by using multiple resolutions in the spatial discretization of the equations governing the time evolution of systems displaying two-way…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
Understanding O2 bubble nucleation and growth during the oxygen evolution reaction (OER) is crucial to comprehend their influences on catalytically active sites in the process. To achieve this goal, mapping the spatial variation of…
Catalysis lies at the heart of chemical reactivity, yet its foundational principles remain fragmented across the distinct domains of homogeneous, heterogeneous, and enzymatic systems Here, we propose a unifying theoretical model that…
Electrocatalysis provides an avenue for transitioning the global energy dependence from fossil fuels to renewable energy sources. While electrocatalytic reactions are being used for several decades, recently, there is a growing interest for…
Energy- and resource-efficient electrocatalytic water splitting is of paramount importance to enable sustainable hydrogen production. The best bulk catalyst for the hydrogen evolution reaction (HER), i.e., platinum, is one of the scarcest…
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…
Recent experiments with film-coupled nanoparticles suggest that the impact of spatial dispersion is enhanced in plasmonic structures where high wavevector guided modes are excited. More advanced descriptions of the optical response of…
We introduce a comprehensive data-driven framework aimed at enhancing the modeling of physical systems, employing inference techniques and machine learning enhancements. As a demonstrative application, we pursue the modeling of cathodic…
Photocatalysis in atomically thin semiconductors is often limited by rapid electron-hole recombination, making it difficult to translate favorable band structures into efficient chemical function. Here we propose symmetry-defined periodic…
Platinum, to date, is the most widely applied electrocatalyst for hydrogen evolution reaction (HER) in acidic media. It is assumed to be a proton-blocking catalyst with only surface-limited adsorption of the reaction intermediates. Here, we…
We use the dynamical mean field method to investigate electronic properties of heterostructures in which finite number of Mott-insulator layers are embedded in a spatially infinite band-insulator. The evolution of the correlation effects…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
The development of efficient and cost-effective bifunctional electrocatalysts for hydrogen-related technologies is crucial for the transition to sustainable energy. In this work, we present Pt@ZrO2 as a high-performance ceramic-based…
Surface modification results in substantial improvement in pool boiling heat transfer. Thin film-coated and porous-coated substrates, through different materials and techniques, significantly boost heat transfer through increased nucleation…