Related papers: Selecting between two transition states by which w…
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,…
Electrocatalytic water splitting, which produces hydrogen and oxygen through water electrolysis, is a promising method for generating renewable, carbon-free alternative fuels. However, its widespread adoption is hindered by the high costs…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
Accelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In this study, we investigate the influence of…
The interaction of water with oxide surfaces is of great interest for both fundamental science and applications. We present a combined theoretical [density functional theory (DFT)] and experimental [Scanning Tunneling Microscopy (STM),…
A major goal of energy research is to use visible light to cleave water directly, without an applied voltage, into hydrogen and oxygen. Since the initial reports of the ultraviolet (UV) activity of TiO2 and SrTiO3 in the 1970s, researchers…
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize the atomistic structure and vibrational properties of a photocatalytic surface of In$_2$O$_3$, a promising…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…
Recent debates on the oxygen redox behaviors in battery electrodes have triggered a pressing demand for the reliable detection and understanding of non-divalent oxygen states beyond conventional absorption spectroscopy. Here, enabled by…
The room temperature pump-probe X-ray free electron laser (XFEL) measurements used for serial femtosecond crystallography provide remarkable information about the structures of the catalytic (S-state) intermediates of the oxygen-evolution…
A mechanism is considered for generating doorway states and intermediate structure in low-energy nuclear reactions as a result of collectivization of widths of unstable intrinsic states coupled to common decay channels. At the limit of…
A comprehensive uncertainty quantification framework has been developed for integrating computational and experimental kinetic data and to identify active sites and reaction mechanisms in catalysis. Three hypotheses regarding the active…
Reactive metal electrodes (Nb, Ti, Cr, Ta, and Hf) are shown to play an important role in controlling the volatile switching characteristics of metal/Nb2O5/Pt devices. In particular, devices are shown to exhibit stable threshold switching…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
Understanding the water oxidation mechanism in Photosystem II (PSII) stimulates the design of biomimetic artificial systems that can convert solar energy into hydrogen fuel efficiently. The Sr2+ substituted PSII is active but slower than…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
The injection of liquid fuel at supercritical pressures is a relevant but overlooked topic in combustion. Typically, the role of two-phase dynamics is neglected under the assumption that the liquid rapidly transitions to a supercritical…
(Photo)electrocatalysts capture sunlight and use it to drive chemical reactions such as water splitting to produce H2. A major factor limiting photocatalyst development is their large heterogeneity which spatially modulates reactivity and…
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., Phys. Rev. Lett. 100, 045702 (2008)), we…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…