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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

Image enhancement with intensity transformation on embedding space

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CAAI Transactions on Intelligence Technology 2024年第1期9卷 101-115页

作者： Hanul kim Yeji Jeon Yeong jun Koh Department of Applied Artificial Intelligence Seoul National University of Science and TechnologySeoulSouth Korea Department of Computer Science and Engineering Chungnam National UniversityDaejeonSouth Korea

In recent times,an image enhancement approach,which learns the global transformation function using deep neural networks,has gained ***,many existing methods based on this approach have a limitation:their transformation functions are too simple to imitate complex colour transformations between low-quality images and manually retouched high-quality *** order to address this limitation,a simple yet effective approach for image enhancement is *** proposed algorithm based on the channel-wise intensity transformation is ***,this transformation is applied to the learnt embedding space instead of specific colour spaces and then return enhanced features to *** this end,the authors define the continuous intensity transformation(CIT)to describe the mapping between input and output intensities on the embedding ***,the enhancement network is developed,which produces multi-scale feature maps from input images,derives the set of transformation functions,and performs the CIT to obtain enhanced *** experiments on the MIT-Adobe 5K dataset demonstrate that the authors’approach improves the performance of conventional intensity transforms on colour space ***,the authors achieved a 3.8%improvement in peak signal-to-noise ratio,a 1.8%improvement in structual similarity index measure,and a 27.5%improvement in learned perceptual image patch ***,the authors’algorithm outperforms state-of-the-art alternatives on three image enhancement datasets:MIT-Adobe 5K,Low-Light,and Google HDRþ.

关键词： computer vision deep learning image enhancement image processing

MXene-based hybrid materials for electrochemical and photoelectrochemical H_(2) generation

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Journal of Energy Chemistry 2024年第6期93卷 111-125,I0004页

作者： jun Young kim Seung Hun Roh Chengkai Xia Uk Sim jung Kyu kim School of Material Science and Engineering North University of ChinaTaiyuan 030051China School of Chemical Engineering Sungkyunkwan University(SKKU)2066Seobu-roJangan-guSuwon 16419Republic of Korea Hydrogen Energy Technology Laboratory Korea Institute of Energy Technology(KENTECH)NajuJeollanamdo 58330Republic of Korea SKKU Advanced Institute of Nano Technology(SAINT) Sungkyunkwan University(SKKU)2066Seobu-roJangan-guSuwon 16419Republic of Korea

The conversion of solar energy to produce clean hydrogen fuel through water splitting is an emerging strategy for efficiently storing solar energy in the form of solar *** aligns with the increasing global demand for the development of an ideal energy alternative to fossil fuels that does not emit greenhouse ***(EC) and photoelectrochemical(PEC) water splitting technologies have garnered significant attention worldwide for advanced hydrogen solar fuel production in recent *** achieve sustainable green H_(2) production,it is essential to create efficient catalyst materials that are low-cost and can replace expensive noble metal-based *** characteristics make them an ideal catalyst material for the ***-dimensional MXenes with M_(n+1)X_(n) structure have been identified as a promising option for EC and PEC water splitting due to their superior hydrophilicity,metal-like conductivity,large surface area,and adjustable surface ***,we present a summary of recent advancements in the synthesis and performance enhancement methods for MXene hybrid materials in hydrogen production through EC and PEC water ***,we examine the challenges and insights associated with the rational design of MXene-based hybrid materials to facilitate efficient water splitting for sustainable solar fuel production.

关键词： MXene Hybrid materials EC PEC HER OER Water splitting

Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries:A review

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Journal of Energy Chemistry 2024年第6期93卷 627-662,I0015页

作者： Gwangeon Oh junghoon kim Shivam Kansara Hyokyeong Kang Hun-gi jung Yang-Kook Sun Jang-Yeon Hwang Department of Energy Engineering Hanyang UniversitySeoul 04763Republic of Korea Energy Storage Research Center Clean Energy Research DivisionKorea Institute of Science and TechnologySeoul 02792Republic of Korea Department of Energy Science Sungkyunkwan UniversitySuwon 16419Republic of Korea KIST-SKKU Carbon-Neutral Research Center Sungkyunkwan UniversitySuwon 16419Republic of Korea Department of Battery Engineering Hanyang UniversitySeoul 04763Republic of Korea

In this review,we discuss the electrochemical properties of Prussian blue(PB)for Na^(+)storage by combining structural engineering and electrolyte *** integrated experimental data and density functional theory(DFT)in sodium-ion battery(SIB)research to refine the atomic arrangements and crystal lattices and introduce substitutions and *** changes affect the lattice stability,intercalation,electronic and ionic conductivities,and electrochemical *** unraveled the intricate structure-electrochemical behavior relationship by combining experimental data with computational models,including first-principles *** holistic approach identified techniques for optimizing PB and Prussian blue analog(PBA)structu ral properties for *** also discuss the tuning of electrolytes by systematically adjusting their composition,concentration,and additives using a combination of molecular dynamics(MD)simulations and DFT *** review offers a comprehensive assessment of strategies for enhancing the electrochemical properties of PB and PBAs through structural engineering and electrolyte modifications,combining experimental insights with advanced computational simulations,and paving the way for next-generation energy storage systems.

关键词： Prussian blue analogs(PBAs) Sodium ion batteries(SIBs) Structural engineering Electrolyte modifications Experiments Density functional theory(DFT)

A Cu-Pd alloy catalyst with partial phase separation for the electrochemical CO_(2) reduction reaction

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Journal of Energy Chemistry 2024年第6期93卷 8-15,I0001页

作者： Gyeong Ho Han jung Yong Seo Minji Kang Myung-gi Seo Youngheon Choi Soo Young kim Sang Hyun Ahn School of Chemical Engineering and Material Science Chung-Ang UniversitySeoul 06974Republic of Korea Lotte Chemical Institute of Technology Daejeon 34110Republic of Korea Department of Materials Science and Engineering Korea UniversitySeoul 02841Republic of Korea

Cu catalysts can convert CO_(2) through an electrochemical reduction reaction into a variety of useful carbon-based ***,this capability provides an obstacle to increasing the selectivity for a single ***,we report a simple fabrication method for a Cu-Pd alloy catalyst for use in a membrane electrode assembly(MEA)-based CO_(2) electrolyzer for the electrochemical CO_(2) reduction reaction(ECRR)with high selectivity for CO *** the composition of the Cu-Pd alloy catalyst was fabricated at 6:4,the selectivity for CO increased and the production of multi-carbon compounds and hydrogen is *** a Cu-Pd alloy catalyst with 6:4 ratio as the cathode of the MEAbased CO_(2) electrolyzer showed a CO faradaic efficiency of 92.8%at 2.4 V_(cell).We assumed that these results contributed from the crystal planes on the surface of the Cu-Pd *** phases of the Cu-Pd alloy catalyst were partially separated through annealing to fabricate a catalyst with high selectivity for CO at low voltage and C_(2)H_4 at high *** results of CO-stripping testing confirmed that when Cu partially separates from the lattice of the Cu-Pd alloy,the desorption of~*CO is suppressed,suggesting that C-C coupling reaction is favored.

关键词： Cu-Pd catalyst Electrodeposition Electrochemical carbon dioxide reduction Partial phase separation Membrane electrode assembly-based electrolyzer

Boosting the catalytic activity toward oxygen reduction via a heterostructure of porous iron oxide-decorated 2D NiO/NG nanosheets

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Journal of Energy Chemistry 2024年第6期93卷 669-681,I0016页

作者： Kakali Maiti Matthew T.Curnan Hyung jun kim Kyeounghak kim Jeong Woo Han Department of Chemical Engineering Pohang University of Science and Technology(POSTECH)PohangGyeongbuk 37673Republic of Korea Department of Materials Science and Engineering Research Institute of Advanced MaterialsSeoul National UniversitySeoul 08826Republic of Korea Department of Chemical Engineering Clean-Energy Research InstituteHanyang UniversitySeoul 04763Republic of Korea CSIR-Institute of Minerals and Materials Technology RRL CampusAcharya ViharBhubaneswarOdisha 751013India

As a noble metal substitute,two-dimensional(2D)hierarchical nano-frame structures have attracted great interest as candidate catalysts due to their remarkable advantages-high intrinsic activity,high electron mobility,and straightforward surface ***,they may replace Pt-based catalysts in oxygen reduction reaction(ORR)***,a simple method is developed to design hierarchical nano-frame structures assembled via 2D NiO and N-doped graphene(NG)*** procedure can yield nanostructures that satisfy the criteria correlated with improved electrocatalytic performance,such as large surface area,numerous undercoordinated atoms,and high defect ***,porous NG nanosheet architectures,featuring NiO nanosheets densely coordinated with accessible holey Fe_(2)O_(3) moieties,can enhance mesoporosity and balance *** improvements can facilitate charge transport and expose formerly inaccessible reaction sites,maximizing active site density *** functional theory(DFT)calculations reveal favored O_(2) adsorption and dissociation on Fe_(2)O_(3) hybrid structures when supported by 2D NiO and NG nanomaterials,given 2D materials donated charge to Fe_(2)O_(3) active *** systematic studies reveal that synergistic contributions are responsible for enriching the catalytic activity of Fe_(2)O_(3)@NiO/NG in alkaline media-encompassing internal voids and pores,unique hierarchical support structures,and concentrated N-dopant and bimetallic atomic ***,this work expands the toolbox for designing and synthesizing highly efficient 2D/2D shelled functional nanomaterials with transition metals,endeavoring to benefit energy conversion and related ORR applications.

关键词： N-doped graphene Holey Fe_(2)O_(3)nanocrystals NiO nanosheets High catalytic performance ORR

SARS-CoV-2 aberrantly elevates mitochondrial bioenergetics to induce robust virus propagation

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Signal Transduction and Targeted Therapy 2024年第6期9卷 2702-2715页

作者： Hye Jin Shin Wooseong Lee Keun Bon Ku Gun Young Yoon Hyun-Woo Moon Chonsaeng kim Mi-Hwa kim Yoon-Sun Yi Sangmi jun Bum-Tae kim Jong-Won Oh Aleem Siddiqui Seong-jun kim Department of Convergent Research of Emerging Virus Infection Korea Research Institute of Chemical TechnologyDaejeon 34114Republic of Korea Gyeongnam Biohealth Research Center Gyeongnam Branch InstituteKorea Institute of ToxicologyJinju 52834Republic of Korea Center for Research Equipment Korea Basic Science InstituteCheongjuChungcheongbuk-do 28119Republic of Korea Department of Biotechnology Yonsei UniversitySeoul 03722Republic of Korea Division of Infectious Diseases School of MedicineUniversity of CaliforniaSan DiegoLa JollaCA 92093USA Present address:Department of Microbiology Chungnam National University School of MedicineDaejeon 35015Republic of Korea

Severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)is a‘highly transmissible respiratory pathogen,leading to severe multiorgan ***,knowledge regarding SARS-CoV-2-induced cellular alterations is *** this study,we report that SARSCoV-2 aberrantly elevates mitochondrial bioenergetics and activates the EGFR-mediated cell survival signal cascade during the early stage of viral ***-CoV-2 causes an increase in mitochondrial transmembrane potential via the SARS-CoV-2 RNAnucleocapsid cluster,thereby abnormally promoting mitochondrial elongation and the OXPHOS process,followed by enhancing ATP ***,SARS-CoV-2 activates the EGFR signal cascade and subsequently induces mitochondrial EGFR trafficking,contributing to abnormal OXPHOS process and viral *** EGFR inhibitors remarkably reduce SARS-CoV-2 propagation,among which vandetanib exhibits the highest antiviral *** of SARS-CoV-2-infected cells with vandetanib decreases SARS-CoV-2-induced EGFR trafficking to the mitochondria and restores SARS-CoV-2-induced aberrant elevation in OXPHOS process and ATP generation,thereby resulting in the reduction of SARS-CoV-2 ***,oral administration of vandetanib to SARS-CoV-2-infected hACE2 transgenic mice reduces SARS-CoV-2 propagation in lung tissue and mitigates SARS-CoV-2-induced lung *** also exhibits potent antiviral activity against various SARS-CoV-2 variants of concern,including alpha,beta,delta and omicron,in in vitro cell culture *** together,our findings provide novel insight into SARS-CoV-2-induced alterations in mitochondrial dynamics and EGFR trafficking during the early stage of viral infection and their roles in robust SARS-CoV-2 propagation,suggesting that EGFR is an attractive host target for combating COVID-19.

关键词： alterations aberrant thereby

Computing Resource Allocation for Blockchain-Based Mobile Edge Computing

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Computer Modeling in Engineering & Sciences 2024年第7期140卷 863-885页

作者： Wanbo Zhang Yuqi Fan jun Zhang Xu Ding jung Yoon kim School of Computer Science and Information Engineering Intelligent Interconnected Systems Laboratory of Anhui ProvinceHefei University of TechnologyHefei230601China Anhui Province Key Lab of Aerospace Structural Parts Forming Technology and Equipment Hefei University of TechnologyHefei230009China College of Future Industry Gachon UniversitySeongnam13120South Korea

Users and edge servers are not fullymutually trusted inmobile edge computing(MEC),and hence blockchain can be introduced to provide *** blockchain-basedMEC,each edge server functions as a node in bothMEC and blockchain,processing users’tasks and then uploading the task related information to the *** is,each edge server runs both users’offloaded tasks and blockchain tasks *** that there is a trade-off between the resource allocation for MEC and blockchain ***,the allocation of the resources of edge servers to the blockchain and theMEC is crucial for the processing delay of blockchain-based *** of the existing research tackles the problem of resource allocation in either blockchain or MEC,which leads to unfavorable performance of the blockchain-based MEC *** this paper,we study how to allocate the computing resources of edge servers to the MEC and blockchain tasks with the aimtominimize the total systemprocessing *** the problem,we propose a computing resource Allocation algorithmfor Blockchain-based MEC(ABM)which utilizes the Slater’s condition,Karush-Kuhn-Tucker(KKT)conditions,partial derivatives of the Lagrangian function and subgradient projection method to obtain the *** results show that ABM converges and effectively reduces the processing delay of blockchain-based MEC.

关键词： Mobile edge computing blockchain resource allocation

Stable immobilization of lithium polysulfides using three-dimensional ordered mesoporous Mn2O3 as the host material in lithium-sulfur batteries

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Carbon Energy 2024年第6期6卷 99-112页

作者： Sung Joon Park Yun Jeong Choi Hyun-seung kim Min Joo Hong Hongjun Chang Janghyuk Moon Young-jun kim junyoung Mun Ki Jae kim Department of Energy Science Sungkyunkwan UniversitySuwonGyeonggi-doRepublic of Korea Department of Energy Engineering Konkuk UniversitySeoulRepublic of Korea Advanced Batteries Research Center Korea Electronic Technology InstituteSeongnamRepublic of Korea Department of Future Energy Engineering Sungkyunkwan UniversitySuwonRepublic of Korea Department of Energy Systems Engineering Chung-Ang UniversitySeoulRepublic of Korea SKKU Advanced Institute of Nanotechnology Sungkyunkwan UniversitySuwonGyeonggi-doRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwonRepublic of Korea School of Advanced Materials Science and Engineering Sungkyunkwan UniversitySuwonRepublic of Korea

Lithium-sulfur batteries(LSBs)have drawn significant attention owing to their high theoretical discharge capacity and energy ***,the dissolution of long-chain polysulfides into the electrolyte during the charge and discharge process(“shuttle effect”)results in fast capacity fading and inferior electrochemical *** this study,Mn_(2)O_(3)with an ordered mesoporous structure(OM-Mn_(2)O_(3))was designed as a cathode host for LSBs via KIT-6 hard templating,to effectively inhibit the polysulfide shuttle ***-Mn_(2)O_(3)offers numerous pores to confine sulfur and tightly anchor the dissolved polysulfides through the combined effects of strong polar-polar interactions,polysulfides,and sulfur chain *** OM-Mn_(2)O_(3)/S composite electrode delivered a discharge capacity of 561 mAh g-1 after 250 cycles at 0.5 C owing to the excellent performance of OM-Mn_(2)O_(3).Furthermore,it retained a discharge capacity of 628mA h g-1 even at a rate of 2 C,which was significantly higher than that of a pristine sulfur electrode(206mA h g-1).These findings provide a prospective strategy for designing cathode materials for high-performance LSBs.

关键词： host material lithium-sulfur battery ordered mesoporous structure shuttle effect transition-metal oxides