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"Weakly Adsorbed CO2 and H2O Species on Monoethanolamine Films in a Room-Temperature CO2 and Direct Air Capture Cycle: An In Situ Infrared Study"

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INDUSTRIAL & engineering CHEMISTRY RESEARCH 2024年第10期63卷 4742-4742页

作者： Oduntan, Aderinsola Chuang, Steven S. C. School of Polymer Science and Polymer Engineering Department of Chemical Biomolecular and Corrosion Engineering The University of Akron 200 E Buchtel Commons Akron Ohio 44325-3909 United States

The binding states of adsorbed CO2 species on monoethanolamine (MEA) thin films in a CO2 and direct air capture cycle at 25 °C have been studied by in situ infrared spectroscopy. CO2 adsorption produced two types of adsorbed CO2: (i) hydrogen-bonded ammonium carbamate, as strongly adsorbed CO2, which can only be removed by heating above 25 °C and (ii) carbamic acid, as weakly adsorbed CO2, which can be removed at room temperature from the MEA film. The infrared results suggest that carbamic acid is on an amine site, which is isolated by OH from neighboring MEA molecules and further clarify the sequence of the formation of adsorbed CO2. Weakly adsorbed CO2 and H2O species were observed for the first time on MEA and nonaqueous MEA thin films. Decreasing the concentration of CO2 from 100% to 420 ppm of CO2/1.5% H2O (atmospheric CO2) for direct air capture decreased the CO2 capture capacity and increased the adsorption half-time while the CO2 desorption half-time (i.e., rate) remained at the same level. Controlling the type and structure of adsorbed CO2 could be effective in bringing down the energy needed for the regeneration of amine solvents and sorbents through enhancing the density of amine sites for carbamic acid.

关键词： Adsorption Amines Noncovalent interactions Organic compounds Thin films

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Unraveling the Harmonious Coexistence of Ruthenium States on a Self-Standing Electrode for Enhanced Hydrogen Evolution Reaction

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Energy & Environmental Materials 2024年第6期7卷 303-311页

作者： Joonhee Ma Jin Hyuk Cho Chaehyeon Lee Moon Sung Kang Sungkyun Choi Ho Won Jang Sang Hyun Ahn Seoin Back Soo Young Kim Department of Materials Science and Engineering Korea UniversitySeoul 02841Korea Department of Chemical and Biomolecular Engineering Institute of Emergent MaterialsSogang UniversitySeoul 04107Korea Department of Cogno-Mechatronics Engineering College of Nanoscience and NanotechnologyPusan National UniversityBusan 46241Korea Department of Materials Science and Engineering Research Institute of Advanced MaterialsSeoul National UniversitySeoul 08826Korea School of Chemical Engineering and Material Science Chung-Ang UniversitySeoul 06974Korea

The development of cost-effective,highly efficient,and durable electrocatalysts has been a paramount pursuit for advancing the hydrogen evolution reaction(HER).Herein,a simplified synthesis protocol was designed to achieve a self-standing electrode,composed of activated carbon paper embedded with Ru single-atom catalysts and Ru nanoclusters(ACP/Ru_(SAC+C))via acid activation,immersion,and high-temperature *** initio molecular dynamics(AIMD)calculations are employed to gain a more profound understanding of the impact of acid activation on carbon ***,the coexistence states of the Ru atoms are confirmed via aberration-corrected scanning transmission electron microscopy(AC-STEM),X-ray photoelectron spectroscopy(XPS),and X-ray absorption spectroscopy(XAS).Experimental measurements and theoretical calculations reveal that introducing a Ru single-atom site adjacent to the Ru nanoclusters induces a synergistic effect,tuning the electronic structure and thereby significantly enhancing their catalytic ***,the ACP/Ru_(SAC+C)exhibits a remarkable turnover frequency(TOF)of 18 s^(−1)and an exceptional mass activity(MA)of 2.2 A mg^(−1),surpassing the performance of conventional Pt *** self-standing electrode,featuring harmoniously coexisting Ru states,stands out as a prospective choice for advancing HER catalysts,enhancing energy efficiency,productivity,and selectivity.

关键词： electrocatalysis electronic coupling effect hydrogen evolution reaction selfstanding electrode

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Aqueous-processable,naphthalene diimide-based polymers for eco-friendly fabrication of high-performance,n-type organic electrolyte-gated transistors

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science China Chemistry 2022年第5期65卷 973-978页

作者： Dahyun Jeong Min Je Kim Seungjin Lee Jin-Woo Lee Youngwoong Kim Hyeong Jun Kim Jeong Ho Cho Bumjoon J.Kim Department of Chemical and Biomolecular Engineering Korea Advanced Institute of Science and Technology(KAIST)Daejeon 34141Republic of Korea Department of Chemical and Biomolecular Engineering Yonsei UniversitySeoul 03722Republic of Korea Department of Chemical and Biomolecular Engineering Sogang UniversitySeoul 04107Republic of Korea

Organic electrolyte-gated transistors(OEGTs) have the benefits of low power consumption and large current ***,the electrical performance of n-type OEGTs lags far behind that of p-type *** this study,we design a series of polymers,P(NDITEG-T) and P(NDIMTEG-T),comprising a naphthalene diimide backbone for n-type charge transport and oligo(ethylene glycol)(OEG) side chains for high ionic conductivity and eco-friendly solution *** incorporation of the OEG chain facilitates the electrochemical doping of the semiconductor by ions to realize high-performance,n-type ***,in OEGTs,P(NDITEG-T) achieves a high electron mobility of 1.0 × 10^(-1) cm^(2) V^(-1) s^(-1),which represents the highest value reported for solution-processed,n-type *** is noted that the fabrication of the OEGTs is achieved by solution processing with eco-friendly ethanol/water mixtures in virtue of the hydrophilic OEG *** work demonstrates the molecular design of the P(NDITEG-T) polymer and its significant ability to produce aqueous-processable,high-performance,and n-type OEGTs.

关键词： organic electrolyte-gated transistors n-type transistors oligo(ethylene glycol)polymers eco-friendly solution process high electron mobility

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Unassisted overall water splitting with a solar-to-hydrogen efficiency of over 10% by coupled lead halide perovskite photoelectrodes

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Carbon Energy 2023年第1期5卷 134-143页

作者： Ryan Rhee Tae G.Kim Gyu Y.Jang Gwangmin Bae Jung H.Lee Sunje Lee Sungsoon Kim Seokwoo Jeon Jong H.Park Department of Chemical and Biomolecular Engineering Yonsei UniversitySeoulRepublic of Korea Department of Materials Science and Engineering KAIST Institute for The Nanocentury(KINC)Korea Advanced Institute of Science and Technology(KAIST)DaejeonRepublic of Korea

Hydrogen is a promising future sustainable fuel candidate with boundless *** into photoelectrochemical(PEC)water splitting based on a lead halide perovskite(LHP)has progressed significantly with the aim of more efficient solar hydrogen ***,we unite a well-known photo-absorbing LHP with cost-effective water-splitting catalysts,and we introduce two types of monolithic LHP-based PEC devices that act as a photocathode and a photoanode for the hydrogen evolution reaction and oxygen evolution reaction,leading to efficient unbiased overall water *** the integration of these two monolithic LHP-based photoelectrodes,an unbiased solar-to-hydrogen conversion efficiency of 10.64%and a photocurrent density of 8.65 mA cm^(−2) are achieved.

关键词： perovskite photoelectrochemical cell photoelectrode unassisted

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Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis

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npj Computational Materials 2024年第1期10卷 628-637页

作者： Hoje Chun Jaclyn R.Lunger JeungKu Kang Rafael Gómez-Bombarelli Byungchan Han Department of Chemical and Biomolecular Engineering Yonsei UniversitySeoul03722Republic of Korea Department of Materials Science and Engineering Massachusetts Institute of TechnologyCambridgeMA02139USA Department of Materials Science&Engineering and NanoCentury Institute Korea Advanced Institute of Science and Technology291 Daehak-roYuseong-guDaejeon34141Republic of Korea

Single-atom catalysts(SACs)with multiple active sites exhibit high activity for a wide range of sluggish reactions,but identifying optimal multimetallic SAC is challenging due to the vast design ***,we present a self-driving computational strategy that combines first-principles calculations and equivariant graph neural network(GNN)to explore over 30,000 binary metallic sites with varying combinations of 3d transition metals and different ligand environments for oxygen reduction and evolution reactions(ORR/OER).Active learning facilitates the investigation of the search space by balancing the exploration of unseen atomic structures with the exploitation of the active *** GNN learns the chemical environments to capture composition-structure-property relationships for ORR/OER activity and *** computational predictions of promising Co-Fe,Co-Co,and Co-Zn metal pairs are consistent with the state-of-the-art results of experimental measurements reported in the *** approach can be extended to a broader class of multi-element high entropic materials systems.

关键词： space metallic property

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Direct photoelectrochemical nitrate synthesis in an acidic electrolyte from N_(2)by a hole coupled oxygen atom transfer process

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Journal of Energy Chemistry 2024年第12期99卷 654-660页

作者： Zhongyuan Ma Jiaming Miao Kwanghee Kim Gyuyong Jang Youngmoon Choi Seongjae Im Joonhee Kang Kan Zhang Jong Hyeok Park Department of Chemical and Biomolecular Engineering Yonsei University50 Yonsei-roSeodaemun-guSeoul 120-749Republic of Korea School of Materials Science and Engineering and School of Chemistry and Chemical Engineering Nanjing University of Science and TechnologyNanjing 20094JiangsuChina Department of Nanoenergy Engineering Pusan National UniversityBusan 46241Republic of Korea

Ammonia is an important chemical for pharmaceutical,agriculture,industry,as well as energy production et ***,the industrial production of ammonia using the Haber-Bosch process is energy-intensive,which stimulates us to explore a cost-effective and low-carbon footprint way for the synthesis of ammonia[1–3].Electrochemical(EC)synthesis of ammonia from an aqueous N_(2)reduction reaction(NRR)has gained significant attention in recent years,while the high dissociation energy of the N≡N bond(941 kJ/mol),as well as higher over-potential than hydrogen evolution reaction(HER),cause a lower efficiency[4].

关键词： Nitrogen oxidation Tungsten oxide Facet engineering Photoelectrochemical Oxygen atom transfer

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Photocatalytic purification of dye-containing wastewater using a novel embedded hybrid TiO2–slag catalyst heterojunction nanocomposite coupled with statistical models: A sustainable and techno-economic approach

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Water science and engineering 2025年第2期18卷 151-164页

作者： Safo, Kingsley Rubangakene, Norbert Onen Noby, Hussien El-Shazly, Ahmed H. Department of Chemical and Biomolecular Engineering University of Notre Dame South BendIN46556 United States Department of Chemical and Petrochemical Engineering Egypt-Japan University of Science and Technology Alexandria21934 Egypt Department of Environmental Engineering Egypt-Japan University of Science and Technology Alexandria21934 Egypt Department of Mechanical Engineering Faculty of Energy Engineering Aswan University Aswan81528 Egypt

The steel industry produces many byproducts, requiring extensive land for storage and causing significant environmental contamination. Industrial effluents discharged into water bodies negatively impact both aquatic ecosystems and human health. To solve this problem, this study synthesized a composite of titanium dioxide (TiO2) and steel slag nanocomposites (SSNC) at a 1:2 mass ratio to create a robust photocatalyst for the treatment of synthetic wastewater. The efficacy of this catalyst in degrading various dye pollutants, including methylene blue (MB), was tested under simulated solar light conditions. Comprehensive analyses were conducted to assess the physical and chemical characteristics, crystalline structure, energy gap, and point of zero charge of the composite. The TiO2-SSNC composite catalyst exhibited excellent stability, with a point of zero charge at 8.342 and an energy gap of 2.4 eV. The degradation process conformed to pseudo-first-order kinetics. Optimization of operational parameters was achieved through the response surface methodology. Reusability tests demonstrated that the TiO2-SSNC composite catalyst effectively degraded up to 93.41% of MB in the suspended mode and 92.03% in the coated mode after five cycles. Additionally, the degradation efficiencies for various dyes were significant, highlighting the potential of the composite for broad applications in industrial wastewater treatment. This study also explored the degradation mechanisms and identified byproducts, establishing a pathway for contaminant breakdown. The cost-benefit analysis revealed a total cost of 0.842 8 USD per cubic meter for each treatment activity, indicating low operational and production costs. These findings underscore the promise of the TiO2-SSNC composite as a cost-effective and efficient alternative for wastewater purification. © 2025 Hohai University

关键词： Titanium dioxide

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Refining a Generic Force Field for Predicting Phase Transitions in Wine-Rack Metal-Organic Frameworks

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Journal of chemical Theory and Computation 2025年第11期21卷 5599-5607页

作者： Kim, Dohoon Lim, Yunsung Kim, Jihan Department of Chemical and Biomolecular Engineering Korea Advanced Institute of Science and Technology Daejeon 34141 South Korea

Metal-organic frameworks (MOFs) are versatile materials with tunable properties, enabling their application in diverse fields. Flexible MOFs, characterized by their dynamic response to external stimuli, have gained significant attention for their gas storage and energy storage capabilities. However, predicting their flexibility, especially in wine-rack frameworks undergoing phase transitions, remains challenging. In this study, we developed a refined force field (UFF4WR-MOF) based on UFF4MOF to predict flexibility in wine-rack MOFs. We introduced key enhancements to accurately model metal coordination environments and π-π interactions, with a focus on MIL-53 and DMOF-1 frameworks as representative wine-rack MOFs. The UFF4WR-MOF showed superior performance compared to the UFF4MOF, achieving lower mean absolute errors (MAEs) in energy and volume predictions while accurately reproducing phase transitions relative to DFT results. Validation using experimentally synthesized MOFs confirmed its predictive accuracy and emphasized the importance of refining the force field to capture flexibility. Despite some limitations in systems with strong hydrogen bonding, the UFF4WR-MOF offers a robust and transferable tool for modeling flexibility in diverse wine-rack MOF structures. © 2025 American chemical Society.

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Three-dimensional carbon microclusters organized by hollow carbon nanospheres for stable Li metal anodes:enabling high packing density and low tortuosity via self-assembly

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Rare Metals 2025年第1期44卷 95-109页

作者： Du Yeol Jo Jae Bong Lim Jin Koo Kim Yun Chan Kang Seung-Keun Park Department of Advanced Materials Engineering Chung-Ang UniversityGyeonggi-do 17546Republic of Korea Department of Chemical and Biomolecular Engineering University of CaliforniaLos Angeles 90095USA Department of Materials Science and Engineering Korea UniversitySeoul 136-713Republic of Korea Western Seoul Center Korea Basic Science InstituteSeoul 03759Republic of Korea

Recently,hollow carbon nanospheres(HCSs)have garnered significant attention as potential Li metal hosts owing to their unique large voids and ease of ***,similar to other nanoscale hosts,their practical performance is limited by inhomogeneous agglomeration,increased binder requirements,and high tortuosity within the *** overcome these problems and high tortuosity within the electrode,this study introduces a pomegranate-like carbon microcluster composed of primary HCSs(P-CMs)as a novel Li metal *** unique nanostructure can be easily prepared using the spray-drying technique,enabling its mass *** analyses with various tools demonstrate that compared with HCS hosts,the P-CM host requires a smaller amount of binder to fabricate a sufficiently robust and even surface ***,owing to reduced tortuosity,the well-designed P-CM electrode can provide continuous and shortened pathways for electron/ion transport,accelerating the Li-ion transfer kinetics and prohibiting preferential Li plating at the upper region of the *** to these characteristics,Li metal can be effectively encapsulated in the large inner voids of the primary HCSs constituting the P-CM,thereby enhancing the electrochemical performance of P-CM hosts in Li metal ***,the Coulombic efficiency of the P-CM host can be maintained at 97%over 100 cycles,with a high Li deposition areal capacity of 3 mAh·cm^(-2)and long cycle life(1000 h,1 mA·cm^(-2),and 1.0 mAh·cm^(-2)).Furthermore,a full cell incorporating a LiFePO4 cathode exhibits excellent cycle life.

关键词： Li metal host Hollow carbon nanosphere Carbon microclusters Self-assembly Tortuosity Spray drying

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Age-hardening behavior,corrosion mechanisms,and passive film structure of nanocrystalline Al-V supersaturated solid solution

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Journal of Materials science & Technology 2023年第4期135卷 1-12页

作者： J.Christudasjustus M.R.Felde C.S.Witharamage J.Esquivel A.A.Darwish C.Winkler R.K.Gupta Department of Materials Science and Engineering North Carolina State UniversityRaleighNC 27606United States Department of Chemical Biomolecular and Corrosion EngineeringThe University of AkronAkronOH 44325United States

The effect of age-hardening on microstructure,hardness,and corrosion of an Al-5at.%V alloy,produced us-ing high-energy ball milling and subsequent cold compaction,has been *** alloy exhibited a grain size below 100 nm and extremely high solid solubility of V in Al(3.1 at.%).The age-hardening was carried out at 150,200,and 250℃.The peak-aged condition of 150℃ demonstrated the highest hardness-transpired from grain refinement,precipitation,and solid solution *** corrosion re-sistance of the Al-5at.%V alloy was studied as a function of aging *** peak-aged condition retained the corrosion resistance while it deteriorated in the over-aged ***,the cor-rosion resistance of the ball-milled Al alloys in all the aging conditions was superior to that of pure *** passive film structure and origin of corrosion were studied using scanning/transmission electron mi-croscopy(S/TEM).The high corrosion resistance of the alloy was attributed to the V enrichment at the film/metal interface and deposition of V on the cathodic phases,which suppresses the dissolution of Al within the pit and therefore promotes repassivation in the early stages of corrosion.

关键词： Al alloys Nanocrystalline alloy Age-hardening Ball milling Corrosion Hardness

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