Real-Time Time-Dependent Density Functional Theory Study of Inelastic Electron Scattering: Energy Transfer in Tetracarbonyl Nickel Molecule Reactions.

Inelastic scattering between electron wave packets and precursor organometallic molecules is key to understanding electron-induced excitation in gas-phase and surface chemical reactions. This study focuses on the scattering process and subsequent intramolecular dissociation of electronically excited molecules. Using Ni(CO), the precursor in electron-enhanced atomic layer deposition for nickel thin film growth, real-time time-dependent density functional theory (TDDFT) models the energy transfer and internal excitation of the 0-700 eV electron wave packet colliding with Ni(CO).

Functionalization of Polymer Surfaces for Organic Photoresist Materials.

Photoresists are thin film materials designed to transform an optimal image into a mechanical mask. Diverse exposure techniques such as photolithography induce modifications in the exposed areas that result in solubility changes that can then be selectively removed with appropriate agents (developers). Photoresist materials need to keep pace with the increasingly demand for feature size reduction.

Spin-defect qubits in two-dimensional transition metal dichalcogenides operating at telecom wavelengths.

Solid state quantum defects are promising candidates for scalable quantum information systems which can be seamlessly integrated with the conventional semiconductor electronic devices within the 3D monolithically integrated hybrid classical-quantum devices. Diamond nitrogen-vacancy (NV) center defects are the representative examples, but the controlled positioning of an NV center within bulk diamond is an outstanding challenge. Furthermore, quantum defect properties may not be easily tuned for bulk crystalline quantum defects.

Efficient Electrochemical Nitrate Reduction to Ammonia with Copper-Supported Rhodium Cluster and Single-Atom Catalysts.

The electrochemical nitrate reduction reaction (NITRR) provides a promising solution for restoring the imbalance in the global nitrogen cycle while enabling a sustainable and decentralized route to source ammonia. Here, we demonstrate a novel electrocatalyst for NITRR consisting of Rh clusters and single-atoms dispersed onto Cu nanowires (NWs), which delivers a partial current density of 162 mA cm for NH production and a Faradaic efficiency (FE) of 93 % at -0.2 V vs.

Design Rules of a Sulfur Redox Electrocatalyst for Lithium-Sulfur Batteries.

Seeking an electrochemical catalyst to accelerate the liquid-to-solid conversion of soluble lithium polysulfides to insoluble products is crucial to inhibit the shuttle effect in lithium-sulfur (Li-S) batteries and thus increase their practical energy density. Mn-based mullite (SmMn O ) is used as a model catalyst for the sulfur redox reaction to show how the design rules involving lattice matching and 3d-orbital selection improve catalyst performance. Theoretical simulation shows that the positions of Mn and O active sites on the (001) surface are a good match with those of Li and S atoms in polysulfides, resulting in their tight anchoring to each other.

Fine regulation of electron transfer in Ag@CoO nanoparticles for boosting the oxygen evolution reaction.

In this study, a core-shell structure (Ag@Co3O4) was constructed to modify the valence state of cobalt cations precisely by continuously adjusting the shell thickness. There exists a volcano relationship between the valence state of Co sites and OER activity, and the lowest overpotential (212 mV@10 mA cm-2) has been obtained.

Sponge Effect Boosting Oxygen Reduction Reaction at the Interfaces between Mullite SmMnO and Nitrogen-Doped Reduced Graphene Oxide.

Exploring the effect of interfacial structural properties on catalytic performance of hybrid materials is essential in rationally designing novel electrocatalysts with high stability and activity. Here, in situ growth of mullite SmMnO on nitrogen-doped reduced graphene oxide (SMO@NrGO) is achieved for highly efficient oxygen reduction reaction (ORR). Combining X-ray photoelectron spectroscopy and density functional theory calculations, interfacial chemical interactions between Mn and substrates are verified.