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In this work, we were able to significantly increase the activity of boron nitride catalysts used for the oxidative dehydrogenation (ODH) of propane by designing and synthesising boron nitride (BN) supported on dendritic fibrous nanosilica…
The protonation of N2 bound to the active center of nitrogenase has been investigated using state-of-the-art DFT calculations. Dinitrogen in the bridging mode is activated by forming two bonds to Fe sites, which results in a reduction of…
A novel type of a graphene/porphyrin hybrid with a direct covalent linker between graphene and a nickel(II) tetraphenylporphyrin unit has successfully been synthesized by the reductive exfoliation/functionalization of potassium intercalated…
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…
With an extreme neutron-to-proton ratio of N/Z=3, 8He provides an ideal laboratory for the study of a variety of exotic phenomena, such as the emergence of a soft dipole mode that is dominated by transitions into the continuum. In this…
Increasing interest in sustainable synthesis of ammonia, nitrates, and urea has led to an increase in studies of catalytic conversion between nitrogen-containing compounds using heterogeneous catalysts. Density functional theory (DFT) is…
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…
Efficient artificial photosynthesis systems are currently realized as catalyst- and surfacefunctionalized photovoltaic tandem- and triple-junction devices, enabling photoelectrochemical (PEC) water oxidation while simultaneously recycling…
The National Ignition Facility (NIF) technology is designed to drive deuterium-tritium (DT) internal confinement fusion (ICF) targets to ignition using indirect radiation from laser beam energy captured in a hohlraum. Hydrodynamical…
The research on multiferrocity and magnetoelectric coupling in metal-organic system is rare. Very few hybrid organic-inorganic frameworks (HOIF) exhibit direct magnetoelectric coupling (coupling between spins and dipoles) and also…
Highly active, durable and cost-effective electrocatalysts for water oxidation to evolve oxygen gas hold a key to a range of renewable energy solutions including water splitting and rechargeable metal-air batteries. Here, we report the…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…
Burning fossil fuels emits a significant amount of CO2, causing climate change concerns. CO2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO2 adsorbents. Recent research focuses on modifying…
The following study investigates the thermodynamic reaction barriers during nitrogen fixation for an inorganic sulfur desorbed photocatalyst Molybdenum disulfide surface. The design space is investigated using an density functional theory…
High-entropy materials have emerged as a promising class of catalysts, driven by their high configurational entropy originating from structural disorder in single-phase multicomponent systems. Despite their potential, the catalytic…
Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the…
Oxygen evolution reaction (OER) electrolysis, as an important reaction involved in water splitting and rechargeable metal-air battery, has attracted increasing attention for clean energy generation and efficient energy storage. Nickel/iron…
The functioning of 2D d2, d3, and d4 transition metal carbides as CO2 conversion catalysts has been proved by well resolved density functional theory (DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M = Ti, Zr,…
Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90…
Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…