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Data driven computational design of stable oxygen evolution catalysts by DFT and machine learning:Promising electrocatalysts

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Journal of Energy Chemistry 2024年第4期91卷 645-655页

作者： Hwanyeol Park Yunseok Kim Seulwon Choi ho jun Kim Department of Display Materials Engineering Soonchunhyang UniversityAsanChung-nam 31538Republic of Korea Department of Electronic Materials Devicesand Equipment EngineeringSoonchunhyang Uni-versityAsanChungnam 31538Republic of Korea Department of Mechanical Engineering Hanyang University ERICA Campus55 Hanyangdaehak-roSangnok-guAnsanGyeonggi-do 15588Republic of Korea

The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last *** active,stable,and cost-efficient catalysts is crucial for oxygen evolution reaction owing to the significance in a range of electrochemical energy co nversion *** this work,we have demonstrated an efficient approach of high-throughput screening to find stable transition metal oxides under acid condition for high-performance oxygen evolution reaction(OER)catalysts through density functional theory(DFT)calculation and a machine learning algorithm.A methodology utilizing both the Materials Project database and DFT calculations was introduced to assess the acid stability under specific reaction *** upon this,OER catalytic activity of acid-stable materials was examined,highlighting potential OER catalysts that meet the required *** identified IrO_(2),Fe(SbO_(3))_(2),Co(SbO_(3))_(2),Ni(SbO_(3))_(2),FeSbO_(4),Fe(SbO_(3))4,MoWO_(6),TiSnO_(4),CoSbO_(4),and Ti(WO_(4))_(2)as promising catalysts,several of which have already been experimentally discovered for their robust OER performance,while others are novel for experimental exploration,thereby broadening the chemical scope for efficient OER *** of the bond length of TM-O and the first ionization energy were used to unveil the OER activity *** the calculated results,guidance has been derived to effectively execute advanced high-throughput screenings for the discovery of catalysts with favorable ***,the intrinsic correlation between catalytic performance and various atomic and structural factors was elucidated using the ML *** these approaches,we not only streamline the choice of the promising electrocatalysts but also offer insights for the design of varied catalyst models and the discovery of superior c

关键词： Transition metal oxides Oxygen evolution reaction High-throughput screening First-principles calculation Machine learning

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Development of vehicle-recognition method on water surfaces using LiDAR data:SPD^(2)(spherically stratified point projection with diameter and distance)

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Defence Technology（防务技术） 2024年第6期36卷 95-104页

作者： Eon-ho Lee Hyeon jun Jeon Jinwoo Choi Hyun-Taek Choi Sejin Lee The Department of Mechanical Engineering Kongju National University1223-24 Cheonan-daeroCheonan 31080Republic of Korea Ocean System Engineering Research Division Korea Research Institute of Ships and Ocean Engineering(KRISO)Daejeon 34103Republic of Korea The Division of Mechanical&Automotive Engineering Kongju National University1223-24 Cheonan-daeroCheonan 31080Republic of Korea

Swarm robot systems are an important application of autonomous unmanned surface vehicles on water *** monitoring natural environments and conducting security activities within a certain range using a surface vehicle,the swarm robot system is more efficient than the operation of a single object as the former can reduce cost and save *** is necessary to detect adjacent surface obstacles robustly to operate a cluster of unmanned surface *** this purpose,a LiDAR(light detection and ranging)sensor is used as it can simultaneously obtain 3D information for all directions,relatively robustly and accurately,irrespective of the surrounding environmental *** the GPS(global-positioning-system)error range exists,obtaining measurements of the surface-vessel position can still ensure stability during platoon *** this study,a three-layer convolutional neural network is applied to classify types of surface *** aim of this approach is to redefine the sparse 3D point cloud data as 2D image data with a connotative meaning and subsequently utilize this transformed data for object classification ***,we have proposed a descriptor that converts the 3D point cloud data into 2D image *** use this descriptor effectively,it is necessary to perform a clustering operation that separates the point clouds for each *** developed voxel-based clustering for the point cloud ***,using the descriptor,3D point cloud data can be converted into a 2D feature image,and the converted 2D image is provided as an input value to the *** intend to verify the validity of the proposed 3D point cloud feature descriptor by using experimental data in the ***,we explore the feasibility of real-time object classification within this framework.

关键词： Object classification Clustering 3D point cloud data LiDAR(light detection and ranging) Surface vehicle

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The expression of DNA damage checkpoint proteins and prognostic implication in metastatic brain tumors

The expression of DNA damage checkpoint proteins and prognos...

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中国抗癌协会神经肿瘤专业委员会第八届学术会议

作者： Do-Hyun Nam ho jun seol Hae Yong Yoo Juyoun Jin Kyeung Min Joo jung-II Lee Department of Neurosurgery Samsung Biomedical Research Instituteand Cancer Stem Cell Research CenterSamsung Medical CenterSungkyunkwan University School of Medicine

Resistance to radiation is a possible cause of recurrence or treatment failure in brain *** expression of the DNA damage checkpoint pathway components was investigated in cell lines and metastatic brain tumor（MBT） *** association between the expression levels and survival outcome were evaluated to find out possible therapeutic targets in brain *** of human non-small cell lung cancer cell lines was determined by checking their viability after treatment with varying doses of ionizing radiation（IR）.The expression of DNA checkpoint proteins were analyzed by Western blots and *** the basis of the clinical data for the MBT patients,the association between the expression of the components and patients’ survival was *** expression levels of TopBP1 and Chk1 protein were higher in radioresistant lung cancer cell line compared to radiosensitive cell *** activity of Chk1 in response to IR was also higher in radioresistant cell lines than in radiosensitive cell *** assessed radiation survival of lung cancer cell lines after treating them with Chk1 inhibitor,***7762 significantly sensitized both radioresistant and radiosensitive cells to *** also observed a strong inverse relationship between progression-free survival（PFS） and expression level of phosphorylated Chk1（P-Chk1） and *** association between the PFS and the expression of TopBP1 and P-Chk1 was observed for the first *** further investigation for understanding the role of these proteins are necessary,these two DNA damage checkpoints proteins can be promising targets for enhancing therapeutic potentials in the MBTs.

关键词： DNA damage checkpoint metastatic brain tumor P-Chk1 radioresistance TopBP1

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Trifunctional robust electrocatalysts based on 3D Fe/N-doped carbon nanocubes encapsulating Co4N nanoparticles for efficient battery-powered water electrolyzers

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Carbon Energy 2024年第6期6卷 124-139页

作者： Hyung Wook Choi hongdae Lee jun Lu Seok Bin Kwon Dong In Jeong Beum Jin Park Jiwon Kim Bong Kyun Kang Gun Jang Dae ho Yoon ho Seok Park SKKU Advanced Institute of Nano Technology(SAINT) Sungkyunkwan UniversitySuwon-siGyeonggi-doRepublic of Korea School of Chemical Engineering Sungkyunkwan UniversitySuwon-siGyeonggi-doRepublic of Korea School of Advanced Materials Science and Engineering Sungkyunkwan UniversitySuwon-siGyeonggi-doRepublic of Korea Department of Electronic Materials Devicesand Equipment EngineeringSoonchunhyang UniversityAsan CityChungnamRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwon-siGyeonggi-doRepublic of Korea Department of Health Sciences and Technology Samsung Advanced Institute for Health Sciences and Technology(SAIHST)Sungkyunkwan UniversitySuwonRepublic of Korea

Herein,we have designed a highly active and robust trifunctional electrocatalyst derived from Prussian blue analogs,where Co_(4)N nanoparticles are encapsulated by Fe embedded in N-doped carbon nanocubes to synthesize hierarchically structured Co_(4)N@Fe/N-C for rechargeable zinc-air batteries and overall water-splitting *** confirmed by theoretical and experimental results,the high intrinsic oxygen reduction reaction,oxygen evolution reaction,and hydrogen evolution reaction activities of Co_(4)N@Fe/N-C were attributed to the formation of the heterointerface and the modulated local electronic ***,Co_(4)N@Fe/N-C induced improvement in these trifunctional electrocatalytic activities owing to the hierarchical hollow nanocube structure,uniform distribution of Co_(4)N,and conductive encapsulation by Fe/***,the rechargeable zinc-air battery with Co_(4)N@Fe/N-C delivers a high specific capacity of 789.9 mAh g^(-1) and stable voltage profiles over 500 ***,the overall water electrolyzer with Co_(4)N@Fe/N-C achieved better durability and rate performance than that with the Pt/C and IrO2 catalysts,delivering a high Faradaic efficiency of 96.4%.Along with the great potential of the integrated water electrolyzer powered by a zinc-air battery for practical applications,therefore,the mechanistic understanding and active site identification provide valuable insights into the rational design of advanced multifunctional electrocatalysts for energy storage and conversion.

关键词： battery-powered electrolyzers hierarchical structure Prussian blue analog trifunctional electrocatalyst zinc-air battery

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Recent Advances in Nanoengineering of Electrode-Electrolyte Interfaces to Realize High-Performance Li-Ion Batteries

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Energy & Environmental Materials 2024年第3期7卷 5-17页

作者： Na-Yeong Kim Ilgyu Kim Behnoosh Bornamehr Volker Presser Hiroyuki Ueda ho-Jin Lee jun Young Cheong Ji-Won jung School of Materials Science and Engineering University of Ulsan INM-Leibniz Institute for New Materials Germany Department of Materials Science and Engineering saarene-Saarland Center for Energy Materials and Sustainability Institute for Frontier Materials (IFM) Deakin University Battery Research and Innovation Hub Deakin University Bavarian Center for Battery Technology (BayBatt) and Department of Chemistry University of Bayreuth

A suitable interface between the electrode and electrolyte is crucial in achieving highly stable electrochemical performance for Li-ion batteries,as facile ionic transport is required. Intriguing research and development have recently been conducted to form a stable interface between the electrode and electrolyte. Therefore,it is essential to investigate emerging knowledge and contextualize it. The nanoengineering of the electrode-electrolyte interface has been actively researched at the electrode/electrolyte and interphase levels. This review presents and summarizes some recent advances aimed at nanoengineering approaches to build a more stable electrodeelectrolyte interface and assess the impact of each approach ***,future perspectives on the feasibility and practicality of each approach will also be reviewed in detail. Finally,this review aids in projecting a more sustainable research pathway for a nanoengineered interphase design between electrode and electrolyte,which is pivotal for high-performance,thermally stable Li-ion batteries.

关键词： battery electrode electrolyte interface lithium nanoengineering

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Defect Engineering in Earth-Abundant Cu2ZnSnSe4 Absorber Using Efficient Alkali Doping for Flexible and Tandem Solar Cell Applications

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Energy & Environmental Materials 2024年第2期7卷 253-260页

作者： Muhammad Rehan Ara Cho Inyoung Jeong Kihwan Kim Asmat Ullah jun-Sik Cho Joo Hyung Park Yunae Jo Sung jun hong Seung Kyu Ahn SeJin Ahn Jae ho Yun Jihye Gwak Donghyeop Shin Photovoltaics Research Department Korea Institute of Energy Research (KIER) Department of Renewable Energy Engineering University of Science and Technology (UST) Korea Institute of Energy Technology (KENTECH)

To demonstrate flexible and tandem device applications, a low-temperature Cu2ZnSnSe4（CZTSe） deposition process, combined with efficient alkali doping, was developed. First, high-quality CZTSe films were grown at480 °C by a single co-evaporation, which is applicable to polyimide（PI）substrate. Because of the alkali-free substrate, Na and K alkali doping were systematically studied and optimized to precisely control the alkali distribution in CZTSe. The bulk defect density was significantly reduced by suppression of deep acceptor states after the（Na F + KF） PDTs. Through the low-temperature deposition with（Na F + KF） PDTs, the CZTSe device on glass yields the best efficiency of 8.1% with an improved VOCdeficit of646 m V. The developed deposition technologies have been applied to *** the first time, we report the highest efficiency of 6.92% for flexible CZTSe solar cells on PI. Additionally, CZTSe devices were utilized as bottom cells to fabricate four-terminal CZTSe/perovskite tandem cells because of a low bandgap of CZTSe（～1.0 e V） so that the tandem cell yielded an efficiency of 20%. The obtained results show that CZTSe solar cells prepared by a low-temperature process with in-situ alkali doping can be utilized for flexible thin-film solar cells as well as tandem device applications.

关键词： alkali doping Earth-abundant Cu2ZnSnSe4 flexible solar cells four-terminal tandem cells low-temperature process

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Flower morphology of Allium(Amaryllidaceae)and its systematic significance

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Plant Diversity 2024年第1期46卷 3-27页

作者： Ju Eun Jang Shukherdorj Baasanmunkh Nudkhuu Nyamgerel Seung-Yoon Oh jun-ho Song Ziyoviddin Yusupov Komijlon Tojibaev Hyeok Jae Choi Department of Biology and Chemistry Changwon National UniversityChangwon51140Republic of Korea Department of Forest Biodiversity and Herbarium Korea National ArboretumPocheon11186Republic of Korea Department of Biology Chungbuk National UniversityCheongju28644Republic of Korea International Joint Lab for Molecular Phylogeny and Biogeography Institute of BotanyAcademy of Sciences of UzbekistanTashkent100125Uzbekistan

Allium is a complicated genus that includes approximately 1000 *** its morphology is well studied,the taxonomic importance of many morphological traits,including floral traits,are poorly ***,we examined and measured the floral characteristics of 87 accessions of 74 Allium taxa(belonging to 30 sections and nine subgenera)from Central to Eastern Asian *** then examined the taxonomic relationships between select flower characteristics and a phylogenetic tree based on ITS *** results confirm that floral morphology provides key taxonomic information to assess species delimitation in *** found that perianth color is an important characteristic within the ***,Polyprason,and *** ***,Cepa,and Rhizirideum,significant characteristics include ovary shape,perianth shape,and inner tepal *** species in ***,the key taxonomic character is ovule number(only one ovule in per locule).In the ***,Cepa,Polyprason,and Reticulatobulbosa,which belong to the third evolutionary line of Allium,hood-like appendages occur in the ovary,although these do not occur in *** results also indicated that the flower morphology of several species in some sections are not clearly distinguished,e.g.,***(***)and ***(***).This study provides detailed photographs and descriptions of floral characteristics and information on general distributions,habitats,and phenology of the studied taxa.

关键词： Allium Flower morphology Pistil character Statistical analysis Significant characteristic Species level

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Impact of Transition Metal Layer Vacancy on the Structure and Performance of P2 Type Layered Sodium Cathode Material

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Nano-Micro Letters 2024年第11期16卷 340-358页

作者： Orynbay Zhanadilov Sourav Baiju Natalia Voronina jun ho Yu A.-Yeon Kim Hun‑Gi jung Kyuwook Ihm Olivier Guillon Payam Kaghazchi Seung‑Taek Myung Department of Nanotechnology and Advanced Materials Engineering and Sejong Battery Institute Hybrid Materials Research CenterSejong University98 Gunja‑DongGwangjin‑GuSeoul 05006South Korea Institute of Energy and Climate Research‑Materials Synthesis and Processing(IEK‑1) Forschungszentrum Jülich GmbH52425 JülichGermany Center for Energy Storage Research Korea Institute of Science and TechnologySeoul 02792South Korea KIST‑SKKU Carbon‑Neutral Research Center Sungkyunkwan UniversitySuwon 16419South Korea Department of Energy Science Sungkyunkwan UniversitySuwon 16419South Korea Pohang Accelerator Laboratory 80 Jigokro‑127‑BeongilNam‑GuPohangGyeongbuk 37673South Korea MESA+Institute for Nanotechnology University of Twente7500 AE EnschedeThe Netherlands

This study explores the impact of introducing vacancy in the transition metal layer of rationally designed Na_(0.6)[Ni_(0.3)Ru_(0.3)Mn_(0.4)]O_(2)(NRM)cathode *** incorporation of Ru,Ni,and vacancy enhances the structural stability during extensive cycling,increases the operation voltage,and induces a capacity increase while also activating oxygen redox,respectively,in Na_(0.7)[Ni_(0.2)V_(Ni0.1)Ru_(0.3)Mn_(0.4)]O_(2)(V-NRM)*** analytical techniques including transmission electron microscopy,X-ray absorption near edge spectroscopy,operando X-ray diffraction,and operando differential electrochemical mass spectrometry are employed to assess changes in the average oxidation states and structural *** results demonstrate that V-NRM exhibits higher capacity than NRM and maintains a moderate capacity retention of 81%after 100 ***,the formation of additional lone-pair electrons in the O 2p orbital enables V-NRM to utilize more capacity from the oxygen redox validated by density functional calculation,leading to a widened dominance of the OP4 phase without releasing O_(2) *** findings offer valuable insights for the design of advanced high-capacity cathode materials with improved performance and sustainability in sodium-ion batteries.

关键词： Layered oxide Oxygen evolution Sodium battery Vacancy Cathode

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Chemical and mechanical properties of stainless, environment-friendly, and nonflammable Mg alloys (SEN alloys): A review

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Journal of Magnesium and Alloys 2024年第3期12卷 841-872页

作者： Jong Un Lee Hyun Ji Kim Sang-Cheol Jin Ye Jin Kim Young Min Kim Bong Sun You jun ho Bae Sung Hyuk Park Advanced Metals Division Korea Institute of Materials ScienceChangwon 51508Republic of Korea Department of Materials Science and Metallurgical Engineering Kyungpook National UniversityDaegu 41566Republic of Korea Missile Research Institute Agency for Defense DevelopmentDaejeon 34060Republic of Korea

This review article provides overall understanding of stainless,environment-friendly,and nonflammable Mg alloys(SEN alloys)recently developed at the Korea Institute of Materials *** alloys are produced by adding small amounts of Ca and Y(eachhose of commercial AZ91 alloys.(5)Simultaneous introduction of Ca and Y suppresses the formation of Mg17Al12 discontinuous precipitates during aging,leading to the enhanced elongation of aged SEN alloys.(6)Adding mischmetal into the SEN9 alloy leads to a six-fold enhancement in ***,the studies conducted on SEN alloys demonstrate their excellent ignition and corrosion resistances and mechanical properties,which broaden the industrial applications of Mg alloys by addressing their inherent weaknesses.

关键词： SEN magnesium alloy Corrosion resistance Ignition resistance Mechanical properties Extrudability.

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High Na-ion conductivity andmechanical integrity of anion-exchanged polymeric hydrogel electrolytes for flexible sodium ion hybrid energy storage

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SusMat 2024年第1期4卷 140-153页

作者： jungWoo hong Harpalsinh H.Rana Jeong Hee Park jun Su Kim Sang Joon Lee Gun Jang Tae hoon Kang Kang ho Shin Sang Ha Baek Wooseok Yang Kwang ho Kim Ju-Hyuk Lee ho Seok Park School of Chemical Engineering Sungkyunkwan UniversitySuwonRepublic of Korea Clean Energy Research Center Korea Institute of Science and Technology(KIST)SeoulRepublic of Korea KIST-SKKU Carbon-Neutral Research Center Sungkyunkwan University(SKKU)SuwonRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwonRepublic of Korea COSMOS LAB/92 Jomaru-ro 385beon-gilBucheon-siRepublic of Korea SKKU Advanced Institute of Nano Technology(SAINT) Sungkyunkwan UniversitySuwonRepublic of Korea Department of Health Sciences and Technology Samsung Advanced Institute for Health Sciences and Technology(SAIHST)Sungkyunkwan UniversitySuwonRepublic of Korea

The polymeric gel electrolytes are attractive owing to their higher ionic conductivities than those of dry polymer electrolytes and lowered water activity for enlarged potential ***,the ionic conductivity and mechanical strength of the Na-ion conducting polymeric gel electrolytes are limited by below 20 mS cm−1 and 2.2 ***,we demonstrate Na-ion conducting and flexible polymeric hydrogel electrolytes of the chemically coupled poly(diallyldimethylammonium chloride)-dextrin-N,N′-methylene-bisacrylamide film immersed in NaClO_(4) solution(ex-DDA-Dex+NaClO_(4))for flexible sodium-ion hybrid capacitors(f-NIHC).In particular,the anion exchange reaction and synergistic interaction of ex-DDA-Dex with the optimum ClO_(4)−enable to greatly improve the ionic conductivity up to 27.63 mS cm−1 at 25◦C and electrochemical stability window up to 2.6 V,whereas the double networking structure leads to achieve both the mechanical strength(7.48 MPa)and softness of hydrogel ***,the f-NIHCs with the ex-DDA-Dex+NaClO_(4) achieved high specific and high-rate capacities of 192.04 F g^(−1)at 500 mA g^(−1)and 116.06 F g^(−1)at 10000 mA g^(−1),respectively,delivering a large energy density of 120.03Wh kg^(−1)at 906Wkg^(−1)and long cyclability of 70%over 500 cycles as well as demonstrating functional operation under mechanical stresses.

关键词： anion exchange chemistry flexible energy storage hybrid energy storage hydrogel electrolytes renewable electrolytes sodium storage

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