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Atomic Imaging of the Surface Termination and Reconstruction of Low and High Index Iridium Oxide Surfaces and Insights into Their Facet-Dependent Oxygen Evolution Activities.
ACS Appl Mater Interfaces
January 2025
Institute of Materials Research, Tsinghua Shenzhen International Graduate School, Tsinghua University, Shenzhen 518055, Guangdong, PR China.
Resolving the atomic surface structure, particularly surface termination or reconstruction, is essential for understanding the catalytic properties of metal oxides. Although rutile phase iridium dioxide (IrO) is the state-of-the-art electrocatalyst for the oxygen evolution reaction (OER) in water splitting, the atomic-level surface structures of IrO remain largely unexplored, limiting our understanding of its facet-dependent OER activities. Herein, we perform aberration-corrected integrated differential phase contrast scanning transmission electron microscopy of the low- and high-index surface structures of spindle-shaped IrO nanorods and reveal distinct surface terminations and/or reconstructions on different surfaces.
View Article and Find Full Text PDFA water footprint inventory for a textile organization: A Case Study in Denim Washing Industry based on the Integrated Reverse Osmosis System.
Integr Environ Assess Manag
January 2025
Department of Environmental Engineering, Ondokuz Mayıs University, Samsun, Türkiye.
The consideration of scarcity and overexploitation of freshwater at the organizational level increased interest in the water footprint. The water footprint measures freshwater use for activities, taking into account water consumption and pollution contamination by classifying consumed water into groundwater and surface water (blue water), rainwater (green water), and polluted water (grey water). This study aims to identify a comprehensive water footprint inventory analysis for a denim washing organization and assess the grey water footprint (GWF) based on the effluent concentration of pollution indicators (chemical oxygen demand (COD), suspended solids (SS), ammonium nitrogen (NH4-N), and phenol) measured monthly in 2021.
View Article and Find Full Text PDFMethylaluminoxane Reactivities and Anionic Structures: From Small Oligomers to Large Sheets.
Chemistry
January 2025
University of Eastern Finland, Department of Chermistry, Yliopistokatu 7, 80100, Joensuu, FINLAND.
The structure and reactivity of small methylaluminoxane (MAO) species (MeAlO)n(Me3Al)m (n = 1-8) have been investigated using DFT (M06-2X), MP2, and CCSD(T) calculations. This hierarchy of methods reveals that DFT artificially stabilizes structures containing 4-coordinate oxygen atoms while higher-level calculations demonstrate a clear preference for structures with 3-coordinate oxygen and 4-coordinate aluminum centers. Analysis of ionization pathways shows these neutral MAO molecules form anions through either methide or Me2Al+ abstraction, with the latter mechanism dominant for sheet structures (n = 5-8).
View Article and Find Full Text PDFTheoretical Study on the Kinetics of Secondary Oxygen Addition Reactions for N-Butyl Radicals.
J Phys Chem A
January 2025
Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, Shanghai Frontiers Science Center of Molecule Intelligent Syntheses, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
Chemical kinetics for second oxygen addition reactions (·QOOH + O) of long-chain alkanes are of great importance in low-temperature combustion technologies. However, kinetic data for key reactions of ·QOOH + O systems are often difficult to obtain experimentally and are primarily estimated or calculated by using theoretical methods. In this work, barrier heights (BHs), reaction energies (Δs), and relative energies (REs) of stationary points for key reactions of two representative ·QOOH + O systems in the low-temperature oxidation of -butyl as well as pressure-dependent rate constants for the involved reactions are calculated with the high-level quantum chemical method CCSD(T)-F12b/CBS.
View Article and Find Full Text PDFCreating Dual Active Sites in Ru-doped FeMn-MOF-74 for Efficient Overall Water Splitting.
Chemistry
January 2025
Southeast University, School of Chemistry and Chemical Engineering, Dongnan Daxue Road 2, 211189, Nanjing, CHINA.
The design of well-engineered bifunctional electrocatalysts is crucial for achieving durable and efficient performance in overall water splitting. In this study, Ru-doped FeMn-MOF-74 itself has Ru sites and generates FeMnOOH under catalytic conditions, forming dual active sites for overall water splitting. Density functional theory (DFT) calculations demonstrate that the Ru dopants exhibit optimized binding strength for H* and enhanced hydrogen evolution reaction (HER) performance.
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