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The conversion of CO2 into high-value chemicals through a photoreduction reaction in water is a promising route to reduce the dependence on fossil fuels. Ag nanoparticles can drive this reaction via localized surface plasmon resonance, but…
The discovery of new catalysts that are efficient, sustainable, and low-cost is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins for the given…
The capabilities of a plug-flow fixed-bed cell for operando studies of heterogeneous catalysts are demonstrated using laboratory-based X-ray absorption spectroscopy (XAS) with a von Hamos spectrometer. The cell operates at temperatures up…
Recent years have seen a rapidly escalating demand for battery technologies capable of storing more energy, charging more quickly and having longer usable lifetimes, driven largely by increased electrification of transport and by grid-scale…
Inelastic neutron scattering experiments are performed on a nanoporous metal complex Cu-Trans-1,4-Cyclohexanedicarboxylic Acid (Cu-CHD) adsorbing O2 molecules to identify the spin model of the O2-based magnet realized in the host complex.…
While most of the experimental studies are dealing with partially oxidized metallic nanosolids, their behaviour is not well understood theoretically. To this end we utilized molecular dynamics simulation and charge-optimized many-body…
Glucose oxidation is a key reaction in biosensing and energy conversion, with anodized copper electrodes showing great potential as catalysts for its enhancement. This study explores the relationship between anodization parameters and…
Conductive bridge random access memory devices such as Cu/SiO2/W are promising candidates for applications in neuromorphic computing due to their fast, low-voltage switching, multiple-conductance states, scalability, low off-current, and…
Cuprous oxide (Cu$_2$O) is a semiconductor with large exciton binding energy and significant technological importance in applications such as photovoltaics and solar water splitting. It is also a superior material system for quantum optics…
In the realm of plasmonic catalytic systems, much attention has been devoted to the plasmon-derived mechanisms, yet the influence of nanoparticles' crystal facets in this type of processes has been sparsely investigated. In this work, we…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…
The primordial ingredient of cuprate superconductivity is the CuO2 unit cell. Here, theoretical attention usually concentrates on the intra-atom Coulombic interactions dominating the 3d^9 and 3d^10 configurations of each copper ion.…
Photocatalytic $H_2$ evolution reactions on pristine TiO$_2$ is characterized by low efficiencies due to trapping and recombination of charge carriers, and due to a sluggish kinetics of electron transfer. Noble metal (mainly Pt, Pd, Au)…
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…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
We present here the results of our density-functional-theory-based calculations of the electronic and geometric structures and energetics of Se and O adsorption on Ru 93- and 105-atom nanoparticles. These studies have been inspired by the…
Bimetallic catalysts provide new routes toward sustainable ammonia synthesis, but the structural dynamics controlling their performance under real-world conditions remain poorly understood. Here, we combine in situ gas-cell and multimodal…
Chemical looping methane partial oxidation provides an energy and cost effective route for methane utilization. However, there is considerable CO2 co-production in state-of-the-art chemical looping systems, rendering a decreased…
We theoretically investigate charge dynamics in weakly coupled $CuO_2$ planes of the cuprate $Ca_{2-x} Na_x Cu O_2 Cl_2$ (CNCOC) using Kubo formula for optical conductivity in the underdoped regime. The spectral function needed in Kubo…
Although hydrogen generation by water electrolysis is the cheapest of all other available sources, water splitting still occurs with sluggish kinetics. It is a challenging barrier for H2 production on a large scale. Moreover, research is…