Article
Materials Science, Biomaterials
Dalia Ramos, Javier Aguila-Rosas, Carlos T. Quirino-Barreda, Alfonso Santiago-Tellez, Hugo A. Lara-Garcia, Ariel Guzman, Ilich A. Ibarra, Enrique Lima
Summary: Linezolid (LNZ), a new-generation synthetic molecule, is being explored for antibacterial treatment, with research focusing on its release within MOFs (MOF-74(Zn) and MOF-74(Cu)) as a potential antimicrobial system for combating antimicrobial resistance.
JOURNAL OF MATERIALS CHEMISTRY B
(2022)
Article
Engineering, Chemical
Meng Zhao, Yujie Ban, Ze Chang, Yingwu Zhou, Kun Yang, Yuecheng Wang, Na Cao, Weishen Yang
Summary: A series of pyrazine-interior-embodied metal-organic framework-74 composites were synthesized successfully using a post-synthetic vapor modification method. These composites showed superior CO2/CH4 and CO2/N-2 adsorption selectivity due to the dual nitrogen atoms in the pyrazine molecule, which stabilize the MOF-74 and potentially trap CO2.
Article
Chemistry, Multidisciplinary
Silda Peters, E. Varathan, Renjith S. Pillai
Summary: This study investigated the flexibility of a metal-organic framework (MOF) material and found that it undergoes structural changes when adsorbing gas molecules. The mechanism behind this flexibility is still unclear. Using molecular dynamics (MD) and Monte Carlo (MC) simulations, the ALFFIVE-Ni-pyr-TBP MOF was studied and changes were observed during the adsorption process, suggesting potential applications in future adsorption.
Article
Chemistry, Multidisciplinary
Li Sun, Nour El Islam Belmouri, Mamadou Ndiaye, Koen Robeyns, Aurelian Rotaru, Kamel Boukheddaden, Yann Garcia
Summary: In this study, two types of 3D porous coordination polymers were synthesized and characterized. These polymers exhibited different magnetic and optical properties during the cooling process. In addition, the cavities in these porous polymers could accommodate chloroform or dichloromethane molecules, further altering the material's properties. These materials have the potential to be used as reusable storage for chemical and gas sensors.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Environmental Sciences
Su Ding, Jinquan Wan, Yongwen Ma, Yan Wang, Xitong Li, Jian Sun, Mengjie Pu
Summary: The adsorptive and catalytic properties of Fe-based metalorganic framework (Fe-MOF-74) have been improved by molecular imprinting technique for enhanced selective adsorption of DMP. The material showed dominating chemisorption and a 1.5-fold increase in catalytic rate after modification. The synergy of adsorption and catalysis resulted in effective degradation of DMP with three proposed degradation pathways.
Article
Chemistry, Physical
Bong Lim Suh, Taehoon Hyun, Dong-Yeun Koh, Jihan Kim
Summary: The rational augmentation of metal-organic framework Mg-MOF-74 offers a promising alternative for the energy-intensive separation of light hydrocarbon mixtures. The newly synthesized tpt-Mg-MOF-74 shows a high diffusive selectivity for separating ethane/propane, demonstrating the potential for enhanced efficiency in separation applications without sacrificing pore volume.
CHEMISTRY OF MATERIALS
(2021)
Article
Engineering, Environmental
Su Ding, Jinquan Wan, Yongwen Ma, Yan Wang, Mengjie Pu, Xitong Li, Jian Sun
Summary: In this study, a water stable MOF core-SiO2 shell nanomaterial (Fe-MOF-74@SiO2) was successfully synthesized and showed higher DMP degradation efficiency in advanced oxidation system. The research provides an effective approach to improve the water stability of MOFs and enhance their catalytic performance for DMP degradation.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Bo Huang, Yuhan Liu, Zhe Tan
Summary: A novel low-temperature reduction route from gamma-phase Fe2O3 to Fe with carbon is discovered, achieving the lowest recorded reduction temperature of 430 degrees C.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Honghui Kim, Jihan Kim
Summary: In this theoretical study, the selective binding of dinitrogen to the coordinatively unsaturated metal site in M-MOF-74 under an external electric field is investigated. The simulation results reveal that the electric field enhances the pi* back-bonding between the transition metal and dinitrogen molecule while weakening the sigma bond with other small gas molecules. Co-MOF-74 and Fe-MOF-74 show the highest dinitrogen binding energy in the presence of an electric field, twice as high as methane. These findings provide a new dimension for the design of small gas molecule separation in metal-organic frameworks.
Article
Multidisciplinary Sciences
Yao Fu, Yifeng Yao, Alexander C. Forse, Jianhua Li, Kenji Mochizuki, Jeffrey R. Long, Jeffrey A. Reimer, Gael De Paepe, Xueqian Kong
Summary: Defects in metal-organic frameworks (MOFs) have significant impact on their nanostructure and physicochemical properties. This study reveals the presence of formate defects in MOF-74 originating from decomposed solvent. The defects partially eliminate open metal sites and decrease gas adsorption, and the adsorption mechanism of CO2 in defective MOF-74 is elucidated through in-situ NMR analysis and molecular simulations.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Nagore Barroso, Subhajit Dutta, Jacopo Andreo, Garikoitz Beobide, Oscar Castillo, Antonio Luque, Sonia Perez-Yanez, Stefan Wuttke
Summary: This study investigates the recovery of different alcohols from water using the adsorptive separation properties of a flexible metal-organic framework (MOF) called MIL-88A(Fe). The results show that hydrophobicity of the alcohols plays a dominant role in their adsorption, with higher preference towards alcohols with more carbon atoms. Theoretical studies further demonstrate the importance of framework flexibility and diffusion in alcohol adsorption.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Physical
Nagore Barroso, Subhajit Dutta, Jacopo Andreo, Garikoitz Beobide, Oscar Castillo, Antonio Luque, Sonia Perez-Yanez, Stefan Wuttke
Summary: The recovery of alcohols from low-concentration aqueous solutions using adsorption-based separation techniques with a metal-organic framework (MOF) can be primarily determined by the hydrophobicity of the alcohols, favoring alcohols with more carbon atoms.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Green & Sustainable Science & Technology
Ashok Maraddi, Mahaveer Halakarni, M. Manohara Halanur, S. K. Nataraj
Summary: Recently, there has been increasing attention on biopolymer based thin film composite (TFC) membranes due to their sustainability. However, biopolymers are prone to fouling, making long-term use and recycling a challenge for industrial applications. This study aims to develop an anti-fouling membrane with self-cleaning ability using multifunctional nanocomposites to extend its shelf life. An iron-based metal organic framework (Fe-MOF) incorporated crosslinked chitosan-based loose nanofiltration membrane was developed for selective filtration of solute and wastewater treatment. The optimized membrane demonstrated high rejection rates for dyes and low rejection rates for MgSO4, making it a promising candidate for wastewater treatment.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2023)
Article
Multidisciplinary Sciences
Tomas Kamencek, Benedikt Schrode, Roland Resel, Raffaele Ricco, Egbert Zojer
Summary: Metal-organic frameworks often exhibit significant thermal expansion coefficients, but MOF-74 shows a unique behavior. By combining density-functional theory calculations with the Gruneisen theory, researchers explain the small thermal expansion coefficients in MOF-74 and reveal their relationship with phonon frequencies.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Andreea Gheorghe, Suzanne Reus, Mark Koenis, David Dubbeldam, Sander Woutersen, Stefania Tanase
Summary: Chiral induction is a simple and inexpensive method to synthesize chiral metal-organic frameworks, with the key challenge lying in selecting the proper chiral inductor. Different chiral additives have varying strengths of interaction with the MOF, influencing its synthesis outcome.
DALTON TRANSACTIONS
(2021)
Article
Multidisciplinary Sciences
Si Woo Lee, Jong Min Kim, Woonghyeon Park, Hyosun Lee, Gyu Rac Lee, Yousung Jung, Yeon Sik Jung, Jeong Young Park
Summary: The interaction between metal and oxides is a crucial factor influencing the selectivity of a desirable reaction. Designing a well-formed metal-oxide interface in a heterogeneous catalyst is important for understanding selectivity and surface electronic excitation at the interface. The study demonstrates the real-time detection of hot electron flow and impact of metal-oxide interface on catalytic selectivity in a nanoscale catalytic Schottky diode.
NATURE COMMUNICATIONS
(2021)
Article
Nanoscience & Nanotechnology
Joon Woo Park, Woong Choi, Juhwan Noh, Woonghyeon Park, Geun Ho Gu, Jonghyeok Park, Yousung Jung, Hyunjoon Song
Summary: Alloy formation is an advanced approach that improves properties beyond what monoelements can achieve. The Au-Ag alloy nanostructures exhibit prominent catalytic properties in the electrochemical carbon dioxide reduction reaction (eCO(2)RR), with superior performance compared to pure elements. The optimal configuration of the active intermediate *COOH involves a bidentate coordination structure where C binds to Au and O binds to Ag, in agreement with experimental results. This study offers new insights into the synergistic roles of Au and Ag in eCO(2)RR and provides a direction for rational design of bimetallic catalysts.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Chemistry, Physical
Johannes T. Margraf, Zachary W. Ulissi, Yousung Jung, Karsten Reuter
Summary: The discovery of new catalytically active materials is crucial for advancing renewable energy sources and reducing energy consumption in the chemical industry. However, computational catalyst discovery is challenging due to uncertainties in material stability and synthesizability. This perspective proposes the use of generative grammars as a new approach to overcome this challenge and outlines research directions to make this technology applicable to real materials.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Applied
Taewon Jin, Yousung Jung
Summary: Heusler alloys are predicted for phase stability using simple descriptors with an accuracy of 86% and it is discovered that 66% of the alloys have scaling relations between electron occupancy and spin moments, allowing cost-saving evaluation without density functional calculations. This phase classification model has the potential to reduce computational costs for the high throughput screening of Heusler compounds in various catalysis applications.
TOPICS IN CATALYSIS
(2022)
Article
Multidisciplinary Sciences
Geun Ho Gu, Miriam Lee, Yousung Jung, Dionisios G. Vlachos
Summary: An automated framework is introduced to predict stable configurations on transition metal surfaces, providing experimental evidence for different catalysts stabilizing different structures.
NATURE COMMUNICATIONS
(2022)
Correction
Chemistry, Multidisciplinary
Sungwon Kim, Juhwan Noh, Geun Ho Gu, Alan Aspuru-Guzik, Yousung Jung
ACS CENTRAL SCIENCE
(2022)
Article
Chemistry, Physical
Geun Ho Gu, Jidon Jang, Juhwan Noh, Aron Walsh, Yousung Jung
Summary: Perovskite is an important material in geophysics and technology, but the number of synthetic perovskites is small. To speed up the discovery of perovskites, we propose a graph neural network model to assess their synthesizability. Our model outperforms empirical rule-based methods and has been validated through literature synthesis results.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Yonghwan Yun, Rustam Z. Khaliullin, Yousung Jung
Summary: Recent studies have provided support for the hypothesis that liquid water can separate into two phases in the supercooled state, but there is ongoing debate about whether this structural inhomogeneity extends to ambient conditions. This study uses highly sensitive quantum mechanical calculations to detect a strong correlation in the time evolution of nearby hydrogen bonds in liquid water, revealing a direct mechanism for the appearance of short-range structural fluctuations in the hydrogen bond network. This correlated dynamics is closely connected to the static structural picture.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Gi Joo Bang, Geun Ho Gu, Juhwan Noh, Yousung Jung
Summary: This study develops a workflow based on a microkinetic model to elucidate the mechanism of methane oxidation and successfully screens possible catalysts for methane oxidation. The proposed workflow can be extended to explore other industrial catalysts.
Article
Chemistry, Physical
Daeho Kim, Dongmin Park, Hee Chan Song, Beomgyun Jeong, Jouhahn Lee, Yousung Jung, Jeong Young Park
Summary: The strong metal-support interaction (SMSI) has a significant impact on the catalytic performance of supported metal catalysts, playing a central role in the modern chemical industry. However, understanding SMSI under realistic conditions remains challenging. This study provides evidence of SMSI between Pt and Co3O4 using both three-dimensional and two-dimensional model catalysts. The presence of Pt-Co3O4 interface, demonstrated by the formation of a Co3O4 overlayer on Pt nanoparticles, enhances catalytic activity and offers insights for designing high-performance heterogeneous catalysts.
Article
Chemistry, Physical
Sungwon Kim, Juhwan Noh, Taewon Jin, Jaewan Lee, Yousung Jung
Summary: High-throughput virtual screening for crystals discovers new materials by evaluating the property of every virtual candidate exhaustively, with the computational bottleneck being the costly structural relaxation using DFT calculations. A generative domain translation framework is proposed to map the unrelaxed structural domains to the relaxed domains, enabling data-driven structural translations. This framework accurately predicts the materials formation energy without DFT relaxations and produces atomic coordinates consistent with DFT relaxed structures.
NPJ COMPUTATIONAL MATERIALS
(2023)
Correction
Computer Science, Artificial Intelligence
Shuan Chen, Yousung Jung
NATURE MACHINE INTELLIGENCE
(2022)
Article
Computer Science, Artificial Intelligence
Shuan Chen, Yousung Jung
Summary: This study introduces a chemistry-inspired graph neural network that accurately predicts organic reaction products by learning generalized reaction templates, thereby significantly simplifying reaction rules and exhibiting high accuracy. Despite being simplified, the generalized reaction templates are shown to represent a large percentage of existing reactions.
NATURE MACHINE INTELLIGENCE
(2022)
Article
Chemistry, Physical
Yohan Kim, Seongmin Kim, Minyoung Shim, Yusik Oh, Kug-Seung Lee, Yousung Jung, Hye Ryung Byon
Summary: Two oxygen evolution reaction (OER) mechanisms were demonstrated on layered lithium cobalt oxide (LiCoO2 and LCO) by inserting various alkali metal ions. The insertion of large cations resulted in structural transformations and changes in average Co valence states, which enhanced OER activity. Density functional theory (DFT) calculations supported the formation of OER active sites with partial intercalation of K+ ions. Additionally, Cs+ insertion showed superior OER activity with lattice-oxygen-mediated mechanism.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Multidisciplinary Sciences
Zhenqing Zhao, Jongseo Park, Changhyeok Choi, Song Hong, Xiangchao Hui, Hao Zhang, Tsz Woon Benedict Lo, Alex W. Robertson, Zengxiang Lv, Yousung Jung, Zhenyu Sun
Summary: This study successfully increased the efficiency of ambient NRR for ammonia production by tuning the Te vacancies and surface hydrophobicity of two-dimensional TaTe2 nanosheets. It achieved remarkable NH3 faradic efficiency and maintained high stability, with the edge plane of TaTe2 and VTe identified as the main active sites for NRR.