A5079053535- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Metal-Organic Frameworks: Synthesis and Applications
- Machine Learning in Materials Science
- Electrocatalysts for Energy Conversion
- Lanthanide and Transition Metal Complexes
- Radioactive element chemistry and processing
- Zeolite Catalysis and Synthesis
- Electrochemical Analysis and Applications
- Advanced Vision and Imaging
- Various Chemistry Research Topics
- Fuel Cells and Related Materials
- Phase Equilibria and Thermodynamics
- Copper-based nanomaterials and applications
- Advanced Chemical Physics Studies
- Computational Drug Discovery Methods
- Catalytic Processes in Materials Science
- Covalent Organic Framework Applications
- Advanced Photocatalysis Techniques
- Quantum Dots Synthesis And Properties
- Carbon Dioxide Capture Technologies
- Solar-Powered Water Purification Methods
- Advanced battery technologies research
- Catalysis and Oxidation Reactions
- Gold and Silver Nanoparticles Synthesis and Applications
Chung-Ang University
2021-2024
Korea Institute for Advanced Study
2024
University of Minnesota
2019-2023
Chungnam National University
2023
Korea University
2022
University of Minnesota System
2019-2021
Korea Advanced Institute of Science and Technology
2016-2017
Sungkyunkwan University
2010
Designing water uptake Although the locations of molecules in some porous materials have been determined with diffraction techniques, determining filling sequence sites has challenging. Hanikel et al . used single-crystal x-ray to locate all pores metal-organic framework MOF-303 at different loadings (see Perspective by Öhrström and Amombo Noa). They this information on molecule adsorption modify linkers MOF control water-harvesting properties from humid air for temperature regimes. —PDS
Predicting and understanding the chemical bond is one of major challenges computational quantum chemistry. Kohn-Sham density functional theory (KS-DFT) most common method, but approximate functionals may not be able to describe systems where multiple electronic configurations are equally important. Multiconfigurational wave functions, on other hand, can provide a detailed structures bonds such systems. In complete active space self-consistent field (CASSCF) performs full configuration...
We report the synthesis and characterization of first plutonium metal–organic framework (MOF). Pu-UiO-66 expands established UiO-66 series, which includes transition metal, lanthanide, early actinide elements in hexanuclear nodes. The thermal stability porosity were experimentally determined, multifaceted computational methods used to corroborate experimental values, examine inherent defects framework, decipher spectroscopic signatures, elucidate electronic structure. crystallization a chain...
Oxygen and nitrogen are widely produced feedstocks with diverse fields of applications but primarily obtained via the energy-intensive cryogenic distillation air. More energy-efficient processes desirable, materials such as zeolites metal–organic frameworks (MOFs) have been studied for air separation. Inspired by recent theoretical work identifying metal–catecholates enhancement O2 selectivity MOFs, computation-ready experimental database MOF structures was screened to identify promising...
Electrocatalysts used for water electrolysis have been widely studied to decrease the overpotential and increase their stability economic feasibility. Among various candidates, transition metal phosphides (TMPs) display notably...
Heterointerface engineering is an effective strategy to enhance electrocatalytic activity for water splitting by binding two different materials. Specifically, it offers prospects in creating viable transition-metal-based anode materials catalyzing...
Thiourea was used as an additive in the iodide/iodine redox electrolyte for dye-sensitized solar cell and its effect investigated. found to have simultaneous of a positive band edge shift decrease charge recombination rate. Addition 0.05 M thiourea comprising 0.7 1-methyl-3-propylimidazolium iodide (MPII) I2 acetonitrile enhanced significantly photocurrent density from 7.7 10.8 mA/cm2, while voltage decreased 0.78 0.71 V. As result, overall conversion efficiency increased 4.7% 5.8%,...
Using grand canonical Monte Carlo simulations, computational screening of hundreds pure silica zeolites were conducted to identify materials that show enhanced CO2 uptake under humid conditions. Herein, we adsorption performance can be either or degraded depending on the CO2/H2O binding site separations and characteristics CO2–H2O interaction energies. As expected, capacity is significantly when its sites overlap with H2O sites. On other hand, are clearly separated as shown from molecular...
We report the synthesis, characterization, and iodine capture application of a novel thorium-organic nanotube, TSN-626, [Th6O4(OH)4(C6H4NO2)7(CHO2)5(H2O)3]·3H2O. The classification as metal-organic nanotube (MONT) distinguishes it rare reduced dimensionality subset frameworks (MOFs); structure is additionally hallmarked by low node connectivity. TSN-626 composed hexameric thorium secondary building units mixed O/N-donor isonicotinate ligands that demonstrate selective ditopicity, yielding...
Atmospheric water harvesting utilizing nanoporous sorbent materials with suitable adsorption characteristics has recently emerged as a potential solution for the global crisis. Here, we probe behavior of two high-performing Al(μ2-OH) rod-based metal–organic frameworks (MOFs), MOF-303 and MOF-333, using Gibbs ensemble Monte Carlo simulations. We find that simulations nonpolarizable force fields rigid framework structures optimized periodic electronic structure calculations can achieve good...
We present the active learning configuration interaction (ALCI) method for multiconfigurational calculations based on large spaces. ALCI leverages use of an procedure to find important electronic configurations among full configurational space generated within space. tested it calculation singlet-singlet excited states acenes and pyrene using different machine algorithms. The yields excitation energies 0.2-0.3 eV from those obtained by traditional complete active-space (CASCI) (affordable...
Significance Modeling amorphous materials using the conventional molecular simulation method is exceedingly difficult because structural information of material absent. Here, we present a way to indirectly model structurally deformed metal–organic frameworks large number data for crystalline frameworks. Our experimental/computational results demonstrate that computed adsorption properties can be transferred onto those deformed, This opens up understand materials.
Colloidal nanoparticles (NPs) have been recently spotlighted as building blocks for various nanostructured devices. Their collective properties exhibited by arranging them on a substrate to form assembled NPs. In particular, electrophoretic deposition (EPD) is an emerging fabrication method such films. To maximize the benefits of this method, further studies are required fully elucidate key parameters that influence NP deposition. Herein, two examined, namely: (i) aging colloidal NPs and...
Predicting and understanding the chemical bond is one of major challenges computational quantum chemistry. Kohn−Sham density functional theory (KS-DFT) most common method, but approximate functionals may not be able to describe systems where multiple electronic configurations are equally important. Multiconfigurational wave functions, on other hand, can provide a detailed structure such systems. In complete-active-space self-consistent field (CASSCF) method performs full configuration...
Abstract Silver (Ag) metal‐based structures are promising building blocks for next‐generation photonics and electronics owing to their unique characteristics, such as high reflectivity, surface plasmonic resonance effects, electrical conductivity, tunable electron transport mechanisms. However, Ag exhibit poor sustainability in terms of device performance because harsh chemicals, particularly S 2− ions present the air, can damage structures, lowering optical properties. Here, chemistry with...
Hybrid nanoparticles (NPs) have attracted considerable attention because of their ability to provide diverse properties by integrating the inherent multiple components; however, synthetic strategies control morphology remain unexplored. In this study, a new method was used and optical Au–Ni heterostructure (ANH) NPs. Unique morphological changes were observed varying Au/Ni precursor ratio from 2:1 1:4, exhibiting shape transformation dumbbell-like quasi-spherical owing Ni NP size expansion,...
We demonstrate the design of multifunctional nanoparticles (NPs) via double layer approach. This approach is suitable for applying synthesis luminescent and magnetic NPs with long-term luminescence stability paramagnetic properties.