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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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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： hy.ng 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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Single-cell RnA sequencing facilitates the elucidation of the complete biosynthesis of the antidepressant hyperforin in St. John's wort

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Molecular Plant 2024年第9期17卷 1439-1457页

作者： Song Wu Ana Luisa Malaco Morotti jun Yang Ertao Wang Evangelos C.Tatsis national Key Laboratory of Plant Molecular Genetics CASs Center for Excellence in Molecular Plant SciencesShanghai lnstitute of Plant Physiology and EcologyChineseAcademy of SciencesShanghai 200032China University of Chinese Academy of Sciences Shanghai 200032China UEPAMS-CAS-JICs Centre of Excellencefor Plant anamlcroblalSclence Snangnal 200032Cnina

hyperforin is the compound responsible for the effectiveness of ***'s wort(hypericum perforatum)as an antidepressant,but its complete biosynthetic pathway remains *** discovery based on co-expression analysis of bulk RnA-sequencing data or genome mining failed to discover the missing steps in hyperforin *** this study,we sequenced the 1.54-Gb tetraploid *** genome assem-bled into 32 chromosomes with the scaffold n50 value of 42.44 *** single-cell RnA sequencing,we iden-tified a type of cell,“hyper cells”,wherein hyperforin biosynthesis de novo takes place in both the leaves and *** pathway reconstitution in yeast and tobacco,we identified and characterized four transmembrane prenyltransferases(HpPT1-4)that are localized at the plastid envelope and complete the hyperforin biosynthetic *** hyperforin polycyclic scaffold is created by a reaction cascade involving an irregular isoprenoid coupling and a tandem *** findings reveal how and where hy-perforin is biosynthesized,enabling synthetic-biology reconstitution of the complete ***,this study not only deepens our comprehension of specialized metabolism at the cellularlevel but also provides strategic guidance for elucidation of the biosynthetic pathways of other specializied metabolites in plants.

关键词： hyperforin hypericum perforatum de novo genome sequencing single-cell RnA sequencing biosyn-thetic pathway meroterpenoids

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钻井液流变性对转盘钻井钻柱耦合振动抑制的参数影响研究

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机械工程学报 2024年第5期60卷 183-195页

作者：陈益丽柳军梁爽西南石油大学机电工程学院成都610500 成都大学机械工程学院成都610106

当钻头钻进时,环空内的钻井液因混合大量岩屑会表现出较强的非牛顿流变性,对钻柱振动行为产生较大影响。采用Hamilton变分原理建立了转盘钻井钻柱纵-横-扭耦合(Axial-lateral-torsional coupling,ALTC)非线性动力学模型,模型充分考虑了... 详细信息

当钻头钻进时,环空内的钻井液因混合大量岩屑会表现出较强的非牛顿流变性,对钻柱振动行为产生较大影响。采用Hamilton变分原理建立了转盘钻井钻柱纵-横-扭耦合(Axial-lateral-torsional coupling,ALTC)非线性动力学模型,模型充分考虑了钻柱结构阻尼、钻井液非牛顿流变阻尼、钻头-岩石互作用及钻柱-井壁接触等因素的影响。提出一种瑞利阻尼矩阵计算方法,采用纵、横、扭、纵-横、横-扭、纵-扭阻尼矩阵联合求得纵-横-扭耦合阻尼矩阵,实现了在钻柱ALTC振动阻尼中考虑钻井液的影响。采用有限元法结合newmark-β法实现了系统非线性振动模型的离散及求解,并借助现场实测数据验证了模型的有效性。利用模型探究了钻井液流变参数对钻柱ALTC振动响应的影响机理,结果表明:较大的钻井液屈服应力和稠度系数(τ_(hy)=7,k=5),及较小的幂律指数(n=0.2)可更好地抑制钻柱系统纵向振动,降低跳钻风险;较大的钻井液屈服应力和稠度系数(τ_(hy)=7,k=5),幂律指数n=0.8可更好地抑制钻柱系统横向振动,保持井眼直径;较大的稠度系数和幂律指数(k=5,n≥0.8)可更好抑制钻柱系统粘滑振动,提高机械钻速。研究结果可为优化钻柱及钻井液参数,降低钻柱有害振动,提高钻井效率提供理论支撑。

关键词：转盘钻井钻柱振动耦合振动钻井液流变性粘滑振动

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Ligand-free monophasic CuPd alloys endow boosted reaction kinetics toward energy-efficient hydrogen fuel production paired with hydrazine oxidation

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Journal of Materials Science & Technology 2023年第12期143卷 20-29页

作者： Yujeong Jeong Shreyanka Shankar naik Yiseul Yu Jayaraman Theerthagiri Seung jun Lee Pau Loke Show hy.n Chul choi Myong Yong choi Department of Chemistry(BK21 FOUR) Research Institute of Natural SciencesGyeongsang National UniversityJinju 52828Republic of Korea Core-Facility Center for Photochemistry&nanomaterials Gyeongsang National UniversityJinju 52828Republic of Korea Zhejiang Provincial Key Laboratory for Subtropical Water Environment and Marine Biological Resources Protection Wenzhou UniversityWenzhou 325035China Department of Chemical and Environmental Engineering Faculty of Science and EngineeringUniversity of Nottingham MalaysiaJalan Broga43500 SemenyihSelangor Darul EhsanMalaysia Department of Chemistry Chonnam National UniversityGwangju 61186Republic of Korea

Optimizing the structure and components is a prevalent strategy for increasing electrocatalytic energy-saving H 2 fuel *** of the sustainable and efficient techniques is electrocatalytic water split-ting for H 2 generation,but it is still restricted by the kinetically sluggish *** to the lower standard oxidation potential of−0.33 V,replacing the OER with anodic hydrazine oxidation reaction(HzOR)is an effective way to extensively reduce the use of electricity in water *** alloying,the semiconductor and adsorption characteristics of Cu,interlaced by Pd 2+solution on the Pd surface by pulsed laser ablation(PLA)in methanol,are selectively altered to maximize cathodic HER and anodic HzOR *** optimal Cu1Pd3/C ratio demonstrates outstanding HER performance with a low overpotential of 0.315 V at 10 mA cm^(−2),as well as an ultralow overpotential of 0.560 V for HzOR in 0.5 M n_(2) H_(4)/1.0 M ***,the constructed HzOR-assisted electrolyzer cell with Cu1Pd3/C||Cu1Pd3/C as anode and cathode exhibits a cell voltage of 0.505 V at 10 mA cm^(−2) with exceptional en-durance over 5 *** current study advances competent CuPd alloys as multifunctional electrocatalysts for H 2 fuel production using a HzOR-assisted energy-efficient electrolyzer.

关键词： PLA CuPd alloy Sonochemical process HzOR hydrazine evolution reaction hydrazine splitting Water splitting

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Atomically thin heterostructure with gap-mode plasmon for overcoming trade-off between photoresponsivity and response time

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nano Research 2021年第5期14卷 1305-1310页

作者： Khang june Lee Cheolmin Park hyeok jun Jin Gwang hyuk Shin Sung-Yool choi School of Electrical Engineering Center for Advanced Materials Discovery towards 3D DisplaysKorea Advanced Institute of Science and Technology291 Daehak-roYuseong-guDaejeon34141Republic of Korea

Two-dimensional(2D)materials have recently provided a new perspective on optoelectronics because of their unique layered structure and excellent physical ***,their potential use as optoelectric devices has been limited by the trade-off between photoresponsivity and response ***,based on a vertically stacked atomically thin p-n junction,we propose a gap-mode plasmon structure that simultaneously enables enhanced responsivity and rapid *** atomically thin 2D materials act as a spacer for enhancing the gap-mode plasmons,and their short transit length in the vertical direction allows fast photocarrier *** demonstrate a high responsivity of up to 8.67 A/W with a high operation speed that exceeds 35 MHz under a 30 nW laser *** photocurrent,absorption,and a numerical simulation are used to verify the effectiveness of the gap-mode plasmons in the *** believe that the design strategy proposed in this study can pave the way for a platform to overcome the trade-off between responsivity and response time.

关键词： atomically thin heterostructure gap-mode plasmons photodetectors high responsivity fast response time

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A Joint Algorithm for Resource Allocation in D2D 5G Wireless networks

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Computers, Materials & Continua 2021年第10期69卷 301-317页

作者： Fahd n.Al-Wesabi Imran Khan Mohammad Alamgeer Ali M.Al-Sharafi Bong jun choi Abdallah Aldosary Ehab Mahmood Mohammad Department of Computer Science King Khalid UniversityMuhayel AseerKSA Faculty of Computer and IT Sana’a UniversityYemen Department of Electrical Engineering University of Engineering and TechnologyPeshawarP.O.B 814Pakistan Department of Information Systems King Khalid UniversityMayahel AseerKSA Department of Computer Science College of Computers and Information TechnologyUniversity of BishaKSA School of Computer Science and Engineering Soongsil UniversitySouth Korea Department of Computer Science Prince Sattam bin Abdulaziz UniversityAs Sulayyil11991Saudi Arabia Electrical Engineering Department College of EngineeringPrince Sattam Bin Abdulaziz UniversityWadi Addwasir11991Saudi Arabia Electrical Engineering Department Faculty of EngineeringAswan UniversityAswan81542Egypt

With the rapid development of Internet technology,users have an increasing demand for *** continuous popularization of traffic-intensive applications such as high-definition video,3D visualization,and cloud computing has promoted the rapid evolution of the communications *** order to cope with the huge traffic demand of today’s users,5G networks must be fast,flexible,reliable and *** on these research backgrounds,the academic community has proposed D2D *** main feature of D2D communication is that it enables direct communication between devices,thereby effectively improve resource utilization and reduce the dependence on base stations,so it can effectively improve the throughput of multimedia *** of the most considerable factor which affects the performance of D2D communication is the co-channel interference which results due to the multiplexing of multiple D2D user using the same channel resource of the cellular *** solve this problem,this paper proposes a joint algorithm time scheduling and power *** main idea is to effectively maximize the number of allocated resources in each scheduling period with satisfied quality of service *** constraint problem is decomposed into time scheduling and power control *** power control subproblem has the characteristics of mixed-integer linear programming of ***,we proposed a gradual power control *** time scheduling subproblem belongs to the nP-hard problem having convex-cordinality,therefore,we proposed a heuristic scheme to optimize resource *** results show that the proposed algorithm effectively improved the resource allocation and overcome the co-channel interference as compared with existing algorithms.

关键词： 6G wireless networks mobile communication linear programming

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Reduced graphene oxide-based materials for electrochemical energy conversion reactions

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Carbon Energy 2019年第1期1卷 85-108页

作者： Seokhoon choi Changyeon Kim jun Min Suh Ho Won Jang Department of Materials Science and Engineering Seoul National UniversitySeoulRepublic of Korea

There have been ever-growing demands to develop advanced electrocatalysts for renewable energy conversion over the past *** a promising platform for advanced electrocatalysts,reduced graphene oxide(rGO)has attracted substantial research interests in a variety of electrochemical energy conversion *** versatile utility is mainly attributed to unique physical and chemical properties,such as high specific surface area,tunable electronic structure,and the feasibility of structural modification and ***,a comprehensive discussion is provided upon recent advances in the material preparation,characterization,and the catalytic activity of rGO-based electrocatalysts for various electrochemical energy conversion reactions(water splitting,CO2 reduction reaction,n2 reduction reaction,and O2 reduction reaction).Major advantages of rGO and the related challenges for enhancing their catalytic performance are addressed.

关键词： CO2 reduction reaction electrocatalysis n2 reduction reaction O2 reduction reaction reduced graphene oxide water splitting

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Comparison of the meibomian gland dysfunction in patients with chronic ocular graft-versus-host disease and Sjogren's syndrome

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International Journal of Ophthalmology(English edition) 2019年第3期12卷 393-400页

作者： Won choi jun Young Ha Ying Li jung Han choi Yong Sok Ji Kyung Chul Yoon Department of Ophthalmology and Research Institute of Medical Sciences Chonnam National University Medical School and Hospital

AIM: To investigate the abnormalities in the meibomian gland in patients with dry eye disease(DED) associated with chronic ocular graft-versus-host disease(coGVHD) in comparison with Sj?gren's syndrome(SS), a major form of aqueous deficient DED and meibomian gland dysfunction(MGD), a common cause of evaporative ***: A total 135 eyes of 135 subjects included in this study: patients with DED associated with coGVHD(n=30), patients with SS(n=35), patients with MGD(n=35), and normal controls(n=35). All participants completed the Ocular Surface Disease Index(OSDI) questionnaire, ocular surface examination [Schirmer test, tear film breakup time(TFBUT), and ocular surface staining], and meibomian gland assessment [meiboscore(gland dropout detected on meibography using infrared camera of the Keratograph 5 M), meibum expressibility score(MES), meibum quality score(MQS), lid margin abnormality]. In addition, correlations of meibomian gland characteristics with ocular surface parameters as well as disease severity score were investigated in coGVHD ***: The coGVHD group showed significantly higher meiboscore, MES, and MQS than the other 3 groups(all Pn the coGVHD group, parameters of meibomian gland showed a significant correlation each other and those of ocular surface. The correlation between meibomian gland parameters and severity score of co GVHD was also established(meiboscore, r=0.62; MES, r=0.47; MQS, r=0.47; lid margin abnormality score, r=0.55; all PnCLUSIOn: Patients with DED associated with co GVHD show poorer gland morphology and worse glandfunction than other types of DED. In addition, meibomian gland damage is not only associated with ocular surface damage but also disease severity of coGVHD.

关键词： chronic ocular graft-versus-host disease Sjogren's syndrome dry eye disease meibomian gland dysfunction meibography

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Long term outcome of antiviral therapy in patients with hepatitis B associated decompensated cirrhosis

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World Journal of Gastroenterology 2018年第40期24卷 4606-4614页

作者： Young-Cheol Ju Dae-Won jun jun choi Waqar Khalid Saeed hyo-Young Lee hy.n-Woo Oh Department of Translational Medicine Graduate school of Biomedical Science and Engineering Hanyang University Department of Internal Medicine School of Medicine Hanyang University Department of Industrial Management Engineering Korea University

AIM To investigate survival rate and incidence of hepatocellular carcinoma(HCC) in patients with decompensated cirrhosis in the antiviral *** We used the Korean Health Insurance Review and Assessment. Korea's health insurance system is a public single-payer system. The study population consisted of 286871 patients who were prescribed hepatitis B antiviral therapy for the first time between 2007 and 2014 in accordance with the insurance ***, 48365 antiviral treatment-na?ve patients treated between 2008 and 2009 were included, and each had a follow-up period ≥ 5 years. Data were analyzed for the 1 st decompensated chronic hepatitis B(CHB) and treatment-na?ve patients(n = 7166). RESULTS The mean patient age was 43.5 years. The annual mortality rates were 2.4%-19.1%, and 5-year cumulative mortality rate was 32.6% in 1^(st) decompensated CHB treatment-na?ve subjects. But the annual mortality rates sharply decreased to 3.4%(2.4%-4.9%, 2-5 year) after one year of antiviral treatment. Incidence of HCC at first year was 14.3%, the annual incidence of HCC decreased to 2.5%(1.8%-3.7%, 2-5 year) after one year. 5-year cumulative incidence of HCC was 24.1%. Recurrence rate of decompensated event was 46.9% at first year, but the annual incidence of second decompensation events in decompensated CHB treatment-na?ve patients was 3.4%(2.1%-5.4%, 2-5 year) after one year antiviral treatment. 5-year cumulative recurrence rate of decompensated events was 60.6%. Meanwhile, 5-year cumulative mortality rate was 3.1%, and 5-year cumulative incidence of HCC was 11.5% in compensated CHB treatment-na?ve *** Long term outcome of decompensated cirrhosis treated with antiviral agent improved much, and incidence of hepatocellular carcinoma and mortality sharply decreased after one year treatment.

关键词： Hepatitis B Antiviral agent Decompensated cirrhosis Mortality Hepatocellular carcinoma

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