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Nanostructured metal oxides, such as Cu2O, CeO2, {\alpha}-Fe2O3, and TiO2 can efficiently mediate photocatalysis for solar-to-chemical energy conversion and pollution remediation. In this contribution, we report a novel approach, dielectric…
Heterogeneous gas and solid catalyst reactions occur at the atomic level, and understanding and controlling complex catalytic reactions at this level is crucial for the development of improved processes and materials. There are postulations…
A study by infrared spectroscopy of the physisorbed region of catalysis demonstrated that the intermediates of catalysis exist on the surface as a two dimensional gas. Data in the Atomic Energy Level tables show that of the thousands of…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
We report Au/Ag bimetallic nanocomposites as a highly sensitive plasmonic material. A unit approach via a three-dimensional numerical modeling is introduced to observe collective plasmon resonance in Au/Ag bimetallic nanocomposites as well…
Underground storage of hydrogen and ammonia in geological formations is essential for renewable energy integration, but salt precipitation during gas injection may threaten storage performance. While extensively studied for CO2 systems,…
Wide proliferation of low temperature hydrogen fuel cell systems, a key part of the hydrogen economy, is hindered by degradation of the platinum cathode catalyst. Here, we provide a device level assessment of the molecular scale catalyst…
We investigate transport effects in in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations into a fluid dynamical treatment. We specifically address two…
Identifying and controlling active sites in electrocatalysis remains a grand challenge due to restructuring of catalysts in the complex chemical environments during operation. Inactive precatalysts can transform into active catalysts under…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
Five bimetallic electrocatalysts (ECs) including a carbon nitride (CN) support are synthesised through the pyrolysis of a solid precursor obtained through sol-gel and gel-plastic processes. The resulting ECs are characterised through…
$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density functional theory calculations of the energetics and reaction…
In this contribution experimental evidence of plasmonic edge modes and breathing acoustic modes in gold nanostars (AuNS) is reported. AuNS are synthesized in a surfactant-free, one-step wet-chemistry method. Optical extinction measurements…
As a key precursor for nitrogenous compounds and fertilizer, ammonia affects our lives in numerous ways. Rapid and sensitive detection of ammonia is essential, both in environmental monitoring and in process control for industrial…
Hybrid nanostructures that combine semiconducting and metallic components offer great potential for photothermal therapy, optoelectronics, and sensing, by integrating tunable optical properties with enhanced light absorption and charge…
Developing advanced catalysts for acidic oxygen evolution reaction (OER) is crucial for sustainable hydrogen production. This study introduces a novel, multi-stage machine learning (ML) approach to streamline the discovery and optimization…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
Understanding CO electro-oxidation is crucial towards designing catalysts for electrochemically oxidizing complex organic molecules. Earth-abundant Copper (Cu) has recently been demonstrated to exhibit high alkaline CO electro-oxidation…
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…