Related papers: Boron Clusters for Metal-Free Water Splitting
Structural transformations in molecules and solids have generally been studied in isolation, while intermediate systems have eluded characterization. We show that a pair of CdS cluster isomers provides an advantageous experimental platform…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
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…
TiO$_2$ and SrTiO$_3$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. However, owing to the wide band gap, these can be utilized only…
Water clusters embedding a nitric acid molecule HNO3(H2O)_{n=1-10} are investigated via electrostatic deflection of a molecular beam. We observe large paraelectric susceptibilities that greatly exceed the electronic polarizability,…
Photocatalytic water splitting can produce hydrogen in an environmentally friendly way and provide alternative energy sources to reduce global carbon emissions. Recently, monolayer fullerene networks have been successfully synthesized [Hou…
The increase in threats from global warming due to the consumption of fossil fuels requires our planet to adopt new strategies to harness the inexhaustible sources of energy. Hydrogen is an energy carrier which holds tremendous promise as a…
We investigate the impact of water, a polar solvent, on the optical absorption of prototypical silicon clusters with oxygen passivation. We approach this complex problem by assessing the contributions of three factors: chemical reactivity;…
Stone-Wales transformation is a key mechanism responsible for growth, transformation, and fusion in fullerene, carbon nanotube and other carbon nanostructures. These topological defects also substantially alter the physical and chemical…
Diamond, a well-known wide-bandgap insulator, becomes a low-temperature superconductor upon substitutional doping of carbon with boron. However, limited boron solubility and significant lattice disorder introduced by boron doping prevent…
An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3 and CCSDT in computing selected Oxygen, Carbon and Nitrogen K-edge (vertical) core…
The use of the oxygen reduction reaction (ORR) for in-situ production of H$_2$O$_2$ is an attractive alternative to replace the methods based on anthraquinone oxidation. This study investigates the modification of Vulcan XC72 carbon with…
Transition metal oxides are state-of-the-art materials for catalysing the oxygen evolution reaction (OER), whose slow kinetics currently limit the efficiency of water electrolysis. However, microscale physicochemical heterogeneity between…
This work highlights the potential of earth-abundant mixed-metal oxide catalysts for the acid-based oxygen evolution reaction. These catalysts offer numerous combinations of metal-centre compositions, which can enhance catalytic activity…
The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…
Born-Oppenheimer (BO) potential in any material. The proton potential surfaces in the hydrogen bonded superprotonic conductor Rb3H(SO4)2 are extracted from the momentum distribution measured using Deep Inelastic Neutron Scattering(DINS).…
Clusters consisting of small molecules containing hydrogen do eject fast protons when illuminated by short X-ray pulses. A suitable overall charging of the cluster controlled by the X-ray intensity induces electron migration from the…
Fusion energy from reacting hydrogen (protons) with the boron isotope 11 (HB11) resulting in three stable helium nuclei, is without problem of nuclear radiation in contrast to DT fusion. But the HB11 reaction driven by nanosecond laser…
The production of hydrogen from water using only a catalyst and solar energy is one of the most challenging and promising outlets for the generation of clean and renewable energy. Semiconductor photocatalysts for solar hydrogen production…