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Review of DFT means of researching chemical p gas capture by simply ionic fluids.
Plasma modification of transition metal nitride/oxynitride (MOxNy) surfaces for enhanced surface properties is highly desirable, given the scalability of such methods and limitations of thermal treatments. In situ x-ray excited photoelectron spectroscopy demonstrates that the O2 plasma oxidation of VOxNy films generates non-lattice N1s surface features with binding energies near 396.5 eV, which are associated with the nitrogen reduction reaction activity but not observed upon thermal oxidation. The NH3 plasma generates N1s surface features near 400.5 eV binding energy. The O2+NH3 plasma generates both types of N1s features. Annealing in UHV to less then 1000 K reverses plasma-induced changes to N1s spectra. Density functional theory (DFT) calculations integrated with the experiments indicate that the plasma-induced N1s features at ∼396.5 eV and 400.5 eV are V≡N and V-NH2 sites, respectively, with significantly lower thermal stabilities than lattice N sites. These results provide practical insight regarding the plasma modification of MOxNy surfaces for important applications.Near-field optical microscopy visualizes spatial characteristics of elementary excitations induced in metal nanostructures. However, the microscopy is not able to reveal the absorption and scattering characteristics of the object simultaneously. In this study, we demonstrate a method for revealing the absorption and scattering characteristics of silver nanoplate by using near-field transmission and reflection spectroscopy. Near-field transmission and reflection images show characteristic spatial features attributable to the excited plasmon modes. The near-field refection image near the resonance shows a reversed contrast depending on the observed wavelength. Near-field reflection spectra show unique positive and negative resonant features. CP 43 ERK inhibitor We reveal that the optical characteristics and the wavelength dependency of the optical contrast originate from the scattering and absorption properties of the plasmons, with the aid of the electromagnetic simulations.This work applies a molecular theory to study the formation of lateral self-assembled aggregates in mixed brushes composed of polyanion and polycation chains. In order to overcome the well-known limitations of mean-field electrostatics to capture polyelectrolyte complexation, the formation of ion pairs between anionic and cationic groups in the polyelectrolytes is explicitly modeled in our theory as an association reaction. This feature is essential to capture the microphase separation of the mixed brush and the formation of lateral aggregates triggered by polyelectrolyte complexation. The effects of solution pH and ionic strength, surface coverage, and chain length on the morphology of the mixed brush are systematically explored. It is shown that increasing salt concentration leads to the rupture of polyelectrolyte complexes and the stabilization of the homogeneous, non-aggregated brush, providing that the formation of ion pairs between the polyelectrolytes and the salt ions in solution is explicitly accounted for by the theory. The inclusion of ion-pairing association reactions between oppositely charged polyelectrolytes within a mean-field description of electrostatics emerges from this work as a useful and simple theoretical approach to capture the formation of polyelectrolyte complexes and their responsiveness to solution ionic strength and pH.Gallium nitride (GaN) nanowire arrays on silicon are able to drive the overall water-splitting reaction with up to 3.3% solar-to-hydrogen efficiency. Photochemical charge separation is key to the operation of these devices, but details are difficult to observe experimentally because of the number of components and interfaces. Here, we use surface photovoltage spectroscopy to study charge transfer in i-, n-, and p-GaN nanowire arrays on n+-Si wafers in the presence and absence of Rh/Cr2O3 co-catalysts. The effect of the space charge layer and sub-bandgap defects on majority and minority carrier transport can be clearly observed, and estimates of the built-in potential of the junctions can be made. Transient illumination of the p-GaN/n+-Si junction generates up to -1.4 V surface photovoltage by carrier separation along the GaN nanowire axis. This process is central to the overall water-splitting function of the n+-Si/p-GaN/Rh/Cr2O3 nanowire array. These results improve our understanding of photochemical charge transfer and separation in group III-V semiconductor nanostructures for the conversion of solar energy into fuels.Directing energy and charge transfer processes in light-harvesting antenna systems is quintessential for optimizing the efficiency of molecular devices for artificial photosynthesis. In this work, we report a novel synthetic method to construct two regioisomeric antenna molecules (1-D2A2 and 7-D2A2), in which the 4-(n-butylamino)naphthalene monoimide energy and electron donor is attached to the perylene monoimide diester (PMIDE) acceptor at the 1- and 7-bay positions, respectively. The non-symmetric structure of PMIDE renders a polarized distribution of the frontier molecular orbitals along the long axis of this acceptor moiety, which differentiates the electron coupling between the donor, attached at either the 1- or the 7-position, and the acceptor. We demonstrate that directional control of the photo-driven charge transfer process has been obtained by engineering the molecular structure of the light-harvesting antenna molecules.Zero strain insertion, high cycling stability, and a stable charge/discharge plateau are promising properties rendering Lithium Titanium Oxide (LTO) a possible candidate for an anode material in solid state Li ion batteries. However, the use of pristine LTO in batteries is rather limited due to its electronically insulating nature. In contrast, reduced LTO shows an electronic conductivity several orders of magnitude higher. Studying bulk reduced LTO, we could show recently that the formation of polaronic states can play a major role in explaining this improved conductivity. In this work, we extend our study toward the lithium-terminated LTO (111) surface. We investigate the formation of polarons by applying Hubbard-corrected density functional theory. Analyzing their relative stabilities reveals that positions with Li ions close by have the highest stability among the different localization patterns.
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