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Nanoscale Structure and Interfacial Electrochemical Reactivity of Moiré-Engineered Atomic Layers.
Acc Chem Res
January 2025
Department of Chemistry, University of California, Berkeley, California 94720, United States.
ConspectusThe electronic properties of atomically thin van der Waals (vdW) materials can be precisely manipulated by vertically stacking them with a controlled offset (for example, a rotational offset─i.e., twist─between the layers, or a small difference in lattice constant) to generate moiré superlattices.
View Article and Find Full Text PDFDistance and Orientation Dependence of Triplet-Triplet Energy Transfer Couplings Based on Nonorthogonal Multireference Wave Functions.
J Phys Chem A
January 2025
Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, United States.
Triplet-triplet energy transfer (TEnT) is of particular interest in various photochemical, photobiological, and energy science processes. It involves the exchange of spin and energy of electrons between two molecular fragments. Here, quasi-diabatic self-consistent field solutions were used to obtain the diabatic states involved in TEnT.
View Article and Find Full Text PDFDensity functional theory study of hydrogen and oxygen reactions on NiO(100) and Ce doped NiO(100).
J Mol Model
January 2025
State Key Laboratory of Polyolefins and Catalysis, Shanghai, 200062, People's Republic of China.
Context: This study aims to reveal the reaction mechanisms of H and O on the NiO(100) and Ce-doped NiO(100) surfaces using the density functional theory (DFT) combined with the on-site Coulomb correction (DFT + U) method. It was found that H and O react favorably on the reduced surfaces of both materials. However, after the oxygen vacancy is filled, the activation energy for the reaction between H₂ and lattice oxygen increases.
View Article and Find Full Text PDFCan Low Structural Anisotropy Produce High Optical Anisotropy? Anomalous Giant Optical Birefringent Effect in PIAlI in Focus.
J Am Chem Soc
January 2025
Functional Crystals Lab, Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Tetrahedral halides with broad transparency and large second harmonic effects have the potential to serve as mid-infrared wide-bandgap materials with balanced nonlinear-optical (NLO) properties. However, their regular tetrahedral motifs tend to exhibit low optical birefringence (Δ < 0.03) due to limited structural anisotropy, which constrains their practical phase-matched capability.
View Article and Find Full Text PDFModeling and Elucidating the Behavior of a Thermoresponsive LCST Ionic Liquid.
J Chem Inf Model
January 2025
Donostia International Physics Center (DIPC), 20018 Donostia-San Sebastián, Spain.
Desalination of seawater by forward osmosis is a technology potentially able to address the global water scarcity problem. The major challenge limiting its widespread practical application is the design of a draw solute that can be separated from water by an energetically efficient process and then reused for the next cycle. Recent experiments demonstrate that a promising draw solute for forward-osmosis desalination is tetrabutylphosphonium 2,4,6-trimethylbenzenesulfonate ([P][TMBS]).
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