Electrochemical interfaces are central to the function and performance of energy storage devices. Thus, the development of new methods to characterize these interfaces, in conjunction with electrochemical performance, is essential for bridging the existing knowledge gaps and accelerating the development of energy storage technologies. Of particular...
Abstract: Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been shown to improve the accuracy of calculated energy level differences in isolated model syst...
Water structure near electrode interfaces may play an important role in controlling CO2 electroreduction. Using plasmon-enhanced vibrational sum frequency generation spectroscopy, we demonstrate the emergence of an interfacial water subpopulation with large electric fields along their OH bonds, when Na2CO3 ions are present near the electrode under ...
Modeling the behavior of a prototype cantilevered X-ray adaptive mirror (held from one end) demonstrates its potential for use on high-performance X-ray beamlines. Similar adaptive mirrors are used on X-ray beamlines to compensate optical aberrations, control wavefronts and tune mirror focal distances at will. Controlled by 1D arrays of piezocerami...
Ever since they have been studied, gas discharges have been classified by their visual appearance as well as by their current and voltage levels. Glow and arc discharges are the most prominent and well-known modes of discharges involving electrodes. In a first approximation, they are distinguished by their current and voltage levels, and current–vo...
Electronic energy relaxation and transfer shapes the photochemistry in molecules and materials that are exposed to UV radiation in areas ranging from astrochemistry to biology. The interaction between CO2 and polycyclic aromatic hydrocarbons (PAHs) specifically, is of paramount interest in astrochemically relevant ices, the transition to renewable ...
The evaporation and scattering of ND3 from a dodecane flat liquid jet are investigated and the results are compared with previous studies on molecular beam scattering from liquid surfaces. Evaporation is well-described by a Maxwell-Boltzmann flux distribution with a cos θ angular distribution at the liquid temperature. Scattering experiments at Ei ...
Abstract: Developing a desirable ethanol dehydrogenation process necessitates a highly efficient and selective catalyst with low cost. Herein, we show that the “complex active site” consisting of atomically dispersed Au atoms with the neighboring oxygen vacancies (Vo) and undercoordinated cation on oxide supports can be prepared and display unique ...
Ligand K-edge X-ray absorption spectroscopy (XAS) is regularly used to determine the ligand contribution to metal-ligand bonds. For quantitative studies, the pre-edge transition intensities must be referenced to an intensity standard, and pre-edge intensities obtained from different ligand atoms cannot be compared without standardization due to dif...
The water-splitting capability of Photosystem II (PSII) of plants and green algae requires the system to balance efficient light harvesting along with effective photoprotection against excitation in excess of the photosynthetic capacity, particularly under the naturally fluctuating sunlight intensity. The comparatively flat energy landscape of the ...
