Cu-Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and TEM Study.

The development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Using machine learning-accelerated density functional theory and rare-event methods, in conjunction with environmental transmission electron microscopy (ETEM), we examine the interplay between surface reconstructions and preferential segregation tendencies of CuNi(100) surfaces under oxidation conditions. Our modeling approach predicts that oxygen-induced Ni segregation in CuNi alloys favors Cu(100)-O c(2 × 2) reconstruction and destabilizes the Cu(100)-O (2√2 × √2)45° missing row reconstruction (MRR).

One-Pot Synthesis of Bicontinuous Palladium Nanocubes with Distinct Catalytic Properties for Various Electrocatalysis and Heterogeneous Catalysis.

Bicontinuous metal structures possess unique physical and chemical properties, such as efficient mass transport capability and abundant low-coordinated surface atoms, that make them highly desirable catalysts for various important chemical reactions. Here, we report a one-pot synthesis approach to fabricate bicontinuous Pd nanocubes without a sacrificial template or a dealloying process. The prepared bicontinuous Pd nanocubes have a porous structure consisting of continuous nanosized ligaments, which can enable high atom utilization efficiency and offer abundant low-coordinated surface atoms.

Two-Dimensional BiOCl Nanosheet-Encapsulated Cu2O Octahedra: p-n Junction Photocatalysts for Efficient Visible Light Driven CO2-to-CH4 Conversion.

Cu2O has attracted significant attention as a potential photocatalyst for CO2 reduction. However, its practical use is limited by rapid charge recombination, insufficient catalytic sites, and poor stability. In this study, we report a facile synthesis of Cu2O@BiOCl core-shell hybrids with well-defined shape of Cu2O and two-dimensional nanosheet structure of BiOCl.

Machine-Learning-Enabled Thermochemistry Estimator.

Modeling adsorbates on single-crystal metals is critical in rational catalyst design and other research that requires detailed thermochemistry. First-principles simulations via density functional theory (DFT) are among the prevalent tools to acquire such information about surface species. While they are highly dependable, DFT calculations often require intensive computational resources and runtime.

Towards energy independence at KENTECH: A comprehensive microgrid implementation roadmap.

This paper introduces a comprehensive microgrid roadmap for the Korea Institute of Energy Technology (KENTECH), an energy specialized institute in South Korea, aligning with the country's overarching objective of achieving carbon neutrality by the year 2050. The roadmap outlines the integration of diverse energy resources-primarily renewables-to enhance sustainability and energy efficiency on campus. The paper also describes key elements for achieving autonomous energy operations through advanced technologies such as energy management systems, network gateways for system interoperability, static transfer switches, intelligent electronic devices, and power condition systems.

Realizing the Electrode Engineering Significance Through Porous Organic Framework Materials for High-Capacity Aqueous Zn-Alkaline Battery.

Energy storage technologies are eminently developed to address renewable energy utilization efficiently. Porous framework materials possess high surface area and pore volume, allowing for efficient ion transportation and storage. Their unique structure facilitates fast electron transfer, leading to improved battery kinetics.

Designing 1-nm-Thick MOF Nanosheets with Donor-Acceptor Complexes for Photosynthesis of HO Using Water and Dioxygen Only.

Artificial photosynthesis of hydrogen peroxide (HO) presents a promising environmentally friendly alternative to the industrial anthraquinone process. This work designed ultrathin metal-organic framework (MOF) nanosheets on which porphyrin ligand as an electron donor (D) and anthraquinone (AQ) as an electron acceptor (A) are integrated as the D-A complexes. The porphyrin component allows the MOF nanosheets to absorb full-spectrum solar light while the acceptor AQ motif promotes central aluminum ion coordination, hindering layer stacking to achieve a thickness of 1.

Advances of carbon-based materials for activating peracetic acid in advanced oxidation processes: A review.

In recent years, the peracetic acid (PAA)-based advanced oxidation process (AOPs) has garnered significant attention in the field of water treatment due to rapid response time and environmentally-friendliness. The activation of PAA systems by diverse carbon-based materials plays a crucial role in addressing emerging environmental contaminants, including various types, structures, and modified forms of carbon materials. However, the structural characteristics and structure-activity relationship of carbon-based materials in the activation of PAA are intricate, while the degradation pathways and dominant active species exhibit diversity.

Simultaneous Oxidation of Bromide and Dissolution of Manganese Oxide Induced by Freezing.

This study demonstrates that the oxidation of bromide by birnessite (δ-MnO) results in the concurrent production of soluble manganese (Mn(II)) and reactive bromine (RBr) species in frozen solutions, a process not observed in aqueous solutions. This enhanced oxidation in ice is attributed to the concentration of protons, birnessite, or bromide in the ice grain boundary region. Furthermore, different types of commercial manganese oxides can also oxidize bromide to RBr and release Mn(II) in ice.

Spatial Control of Nickel Vacancies in Colloidal NiMgO Nanocrystals for Efficient and Stable All-inorganic Quantum Dot Light-Emitting Diodes.

Colloidal quantum dot (QD)-based light-emitting diodes (QD-LEDs) have reached the pinnacle of quantum efficiency and are now being actively developed for next-generation displays and brighter light sources. Previous research has suggested utilizing inorganic hole-transport layers (HTLs) to explore brighter and more stable QD-LEDs. However, the performance metrics of such QD-LEDs with inorganic HTLs generally lag behind those of organic-inorganic hybrid QD-LEDs employing organic HTLs.

Carbon chain elongation characterizations of electrode-biofilm microbes in electro-fermentation.

The higher efficiency of electro-fermentation in synthesizing medium-chain fatty acids (MCFAs) compared to traditional fermentation has been acknowledged. However, the functional mechanisms of electrode-biofilm enhancing MCFAs synthesis remain research gaps. To address this, this study proposed a continuous flow electrode-biofilm reactor for chain elongation (CE).

Entropy-induced phase transitions in a hidden Potts model.

A hidden state in which a spin does not interact with any other spin contributes to the entropy of an interacting spin system. We explore the q-state Potts model with extra r hidden states using the Ginzburg-Landau formalism in the mean-field limit. We analytically demonstrate that when 1 View Article and Find Full Text PDF

Assessment of acid catalytic properties of ferrosilicate MFI zeolite by methanol-to-hydrocarbon conversion.

Four representative synthetic methods were employed to prepare Fe-containing siliceous MFI zeolites. The obtained Fe-MFI zeolites exhibited markedly different catalytic performances in the methanol-to-hydrocarbon (MTH) conversion reaction depending on the type of Fe incorporation within the siliceous framework. The catalytically active Brønsted acid sites were analyzed using pyridine adsorption experiments combined with Fourier transform infrared spectroscopy, providing characteristic signal intensities according to the acid-base interactions.

Linker Encouraged Solid State Synthesis of MOF Derived Z-Scheme NiCoO/NiO/C toward Efficient Removal of Organic and Inorganic Pollutants from Water.

Here, we represent a solid-state route for the construction of MOF derived multifunctional Z-scheme NiCoO/NiO/C applied for the photocatalytic removal of methylene blue (dye) and tetracycline (drug) and the reduction of Cr(VI) (heavy metal). The developed solid-state method yielded a highly effective NiCoO/NiO/C catalyst by mechanically grinding independently produced Ni and Co-MOFs and subsequently pyrolyzing them. The use of different linkers in the Ni MOF (H-BTC linker) and Co-MOF (2-methylimidazole linker) proved to be effective in constructing the NiCoO/NiO/C composite, ensuring a nonaggregated distribution on a carbon framework.

Monitoring the formation of infinite-layer transition metal oxides through in situ atomic-resolution electron microscopy.

Infinite-layer transition metal oxides with two-dimensional oxygen coordination exhibit intriguing electronic and magnetic properties due to strong in-plane orbital hybridization. The synthesis of this distinctive structure has primarily relied on kinetically controlled reduction of oxygen-rich phases featuring three-dimensional polyhedral oxygen coordination. Here, using in situ atomic-resolution electron microscopy, we scrutinize the intricate atomic-scale mechanisms of oxygen conduction leading to the transformation of SrFeO to infinite-layer SrFeO.

Integrated electrocatalytic synthesis of ammonium nitrate from dilute NO gas on metal organic frameworks-modified gas diffusion electrodes.

The electrocatalytic conversion of NO offers a promising technology for not only removing the air pollutant but also synthesizing valuable chemicals. We design an integrated-electrocatalysis cell featuring metal organic framework (MOF)-modified gas diffusion electrodes for simultaneous capture of NO and generation of NHNO under low-concentration NO flow conditions. Using 2% NO gas, the modified cathode exhibits a higher NH yield and Faradaic efficiency than an unmodified cathode.

Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange.

Ion partitioning between different compartments (e.g., a porous material and a bulk solution reservoir), known as Donnan equilibrium, plays a fundamental role in various contexts such as energy, environment, or water treatment.

Unveiling the fate of metal leaching in bimetal-catalyzed Fenton-like systems: pivotal role of aqueous matrices and machine learning prediction.

Metal-based catalytic materials exhibit exceptional properties in degrading emerging pollutants within Fenton-like systems. However, the potential risk of metal leaching has become pressing environmental concern. This study addressed scientific issues pertaining to the leaching behavior and control strategies for metal-based catalytic materials.

La-Fe-O Perovskite Based Gas Sensors: Recent Advances and Future Challenges.

Interest in the importance of gas sensing devices has increased significantly due to their critical function in monitoring the environment and controlling pollution, resulting in an increased market demand. The present review explores perovskite La-Fe-O based gas sensors with a special focus on LaFeO and evaluates their sensitivity to a diverse range of practical target gases that need to be monitored. An analysis has been conducted to assess different routes not only of synthesizing LaFeO material but also of characterization with the targeted use for their gas sensing abilities.

Luminescent CsPbBr Quantum Dots Centered on the Octahedral PbBr Cluster within Zeolite LTA: Exploring the Edge of Three-Dimensional Crystal Structure and Its Stability.

The perovskite quantum dots (QDs) of CsPbX (X = Cl, Br, I) exhibit exceptional photoluminescent properties, but their sensitivity to moisture and heat poses a challenge. This study presents a solvent-free synthesis approach for incorporating CsPbBr perovskite QDs into zeolite A. The introduction of [CsPbBr] perovskite QDs into the zeolite framework resulted in a highly stable configuration, maintaining its initial luminescence properties even after being underwater or exposed to heat.

Solar-driven highly selective conversion of glycerol to dihydroxyacetone using surface atom engineered BiVO photoanodes.

Dihydroxyacetone is the most desired product in glycerol oxidation reaction because of its highest added value and large market demand among all possible oxidation products. However, selectively oxidative secondary hydroxyl groups of glycerol for highly efficient dihydroxyacetone production still poses a challenge. In this study, we engineer the surface of BiVO by introducing bismuth-rich domains and oxygen vacancies (Bi-rich BiVO) to systematically modulate the surface adsorption of secondary hydroxyl groups and enhance photo-induced charge separation for photoelectrochemical glycerol oxidation into dihydroxyacetone conversion.

Reaction Templates: Bridging Synthesis Knowledge and Artificial Intelligence.

ConspectusThe field of chemical research boasts a long history of developing software to automate synthesis planning and reaction prediction. Early software relied heavily on expert systems, requiring significant effort to encode vast amounts of synthesis knowledge into a computer-readable format. However, recent advancements in deep learning have shifted the focus toward AI models, offering improved prediction capabilities.