相关论文: Boron Clusters for Metal-Free Water Splitting
The observation of extraordinarily high conductivity in delafossite-type PdCoO2 is of great current interest, and there is some evidence that electrons behave like a fluid when flowing in bulk crystals of PdCoO2. Thus, this material is an…
Bismuth (III) oxide (Bi2O3) has been highly studied as a photocatalyst for green hydrogen production due to its low band gap, yet its efficiency requires enhancement. This study synthesizes a defective and strained black Bi2O3 by severe…
After the very long consideration of the ideal energy source by fusion of the protons of light hydrogen with the boron isotope 11 (boron fusion HB11) the very first two independent measurements of very high reaction gains by lasers…
Photoelectrochemical (PEC) water splitting is a promising method for conversing solar energy into chemical energy stored in the form of hydrogen. Nanostructured hematite ($\alpha$-Fe$_2$O$_3$) is one of the most attractive materials for…
The synthesis of new 'Pt-free' electrocatalysts (ECs) for the oxygen reduction reaction (ORR) is reported. The ECs are characterized by a hierarchical 'core-shell' morphology; the 'core' is made of graphene, that is covered by a cratered,…
Boron (B) has the potential for generating an intermediate band in cubic silicon carbide (3C-SiC), turning this material into a highly efficient absorber for single-junction solar cells. The formation of a delocalized band demands high…
Electrocatalysts of nitrogen reduction reaction (NRR) have attracted ever-growing attention due to its application for renewable energy alternative to fossil fuels. However, activation of inert N-N bond requires multiple complex charge…
The weakly-bound molecular clusters (D2O)2-CO and (D2O)3-CO are observed in the C-O stretch fundamental region (~2150 cm-1), and their rotationally-resolved infrared spectra yield precise rotational parameters. The corresponding H2O…
Mixed ionic electronic transfer (MIET) reactions, such as the oxygen reduction reaction (ORR) at oxide surfaces, are of paramount importance to manifold technologically highly relevant processes and fundamental understanding must be…
This article provides a review of recent developments in the field of 3d transition metal (TM) catalysts for different reactions including oxygen-based reactions such as Oxygen Reduction Reaction (ORR) and Oxygen Evolution Reaction (OER).…
We study the laser-driven acceleration of electrons from overdense hydrogen clusters to energies of up to 13 MeV in laser forward direction and several hundreds of keV in an outer ring-like structure. The use of cryogenic hydrogen allows…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…
We present a theoretical investigation of the hydrated hydroxide anion clusters OH(H$_{2}$O)$_{n}^{-}$ and of the collisional complexes H-OH(H$_{2}$O)$_{n}^{-}$ and Rb-OH(H$_{2}$O)$_{n}^{-}$ (with n$=1-4$). The MP2 and CCSD(T) methods are…
Sequential deprotonation of the Cr3+ hexahydrate in an alkaline environment up to the stage of a charge-neutral active hydroxide was studied via density functional theory. The deprotonation could be characterized as autocatalytic since upon…
Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex…
High throughput theoretical methods are increasingly used to identify promising photocatalytic materials for hydrogen generation from water as a clean source of energy. While most promising water splitting candidates require co-catalyst…
In this perspective, we discuss a novel water-splitting scenario, namely the direct oxidation of water molecules by organic photooxidants in hydrogen-bonded chromophore-water complexes. In comparison with the established scenario of…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
Spin plays a key role in physical and chemical reactions, such as oxygen evolution and hydrogen evolution reactions (OER/HER); but the spin-activity correlation has remained unclear. Based on a transition metal (TM)-doped PtN2 monolayer…
The present study investigates the catalytic performance of a $hg-C_{3}N_{4}$ quantum dot aimed at enhancing electrochemical water splitting, using the first-principles density functional theory. The size of the considered quantum dot lies…