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Data-Driven Design of Single-Atom Electrocatalysts with Intrinsic Descriptors for Carbon Dioxide Reduction Reaction

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Transactions of Tianjin University 2024年第5期30卷 459-469页

作者： Xiaoyun Lin Shiyu Zhen Xiaohui Wang lyudmila v.Moskaleva Peng Zhang Zhi-Jian Zhao Jinlong Gong Key Laboratory for Green Chemical Technology of Ministry of Education School of Chemical Engineering and TechnologyTianjin UniversityTianjin 300072China Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) Tianjin 300072China School of Economics and Management Tianjin University of Technology and EducationTianjin 300222China Department of Chemistry University of the Free StateP.O.Box 339Bloemfontein 9301South Africa Haihe Laboratory of Sustainable Chemical Transformations Tianjin 300192China National Industry-Education Platform of Energy Storage Tianjin UniversityTianjin 300350China Joint School of National University of Singapore and Tianjin University International Campus of Tianjin UniversityBinhai New CityFuzhou 350207FujianChina

The strategic manipulation of the interaction between a central metal atom and its coordinating environment in single-atom catalysts(SACs)is crucial for catalyzing the CO_(2)reduction reaction(CO_(2)RR).However,it remains a major *** density-functional theory calculations serve as a powerful tool for catalyst screening,their time-consuming nature poses *** paper presents a machine learning(ML)model based on easily accessible intrinsic descriptors to enable rapid,cost-effective,and high-throughput screening of efficient SACs in complex *** ML model comprehensively captures the influences of interactions between 3 and 5d metal centers and 8 C,N-based coordination environments on CO_(2)RR activity and *** reveal the electronic origin of the different activity trends observed in early and late transition metals during coordination with N *** extreme gradient boosting regression model shows optimal performance in predicting binding energy and limiting potential for both HCOOH and CO *** confirm that the product of the electronegativity and the valence electron number of metals,the radius of metals,and the average electronegativity of neighboring coordination atoms are the critical intrinsic factors determining CO_(2)RR *** developed ML models successfully predict several high-performance SACs beyond the existing database,demonstrating their potential applicability to other *** work provides insights into the low-cost and rational design of high-performance SACs.

关键词： Density functional theory Machine learning CO_(2)reduction reaction Electrocatalysts High-throughput screening

Preliminary results of lithological and palynological study of Svobodny,ancient man’s parking relic in Amur region,Russia

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Global Geology 2024年第3期27卷 121-131页

作者： kovalenko S.v. Kezina T.v. Kryuchko E.I. Mironov M.A. Center for the Preservation of Historical and Cultural Heritage of the Amur Region Blagoveshchensk 675000Russia Amur State University Blagoveshchensk 675027Russia

A single-layer monument Svobodny,ancient man's parking lot-1,discovered in 2021 as part of archaeological work to study the zone of economic development of the Amur region was investigated lithologically and *** on the results of geomorphological analysis of the territory,the study of artifacts,palynological data,as well as analogy with previously identified and sufficiently studied relics in the region,the existence of the Osinoozersk late Neolithic culture in this territory is *** time of its expansion in the Amur region is determined within the framework of the second half of theⅣmillennium BC to the first half of theⅡmillennium *** preliminary results of palynological analysis suggest the existence of a temperate climate here,was close to the modern one,which does not contradict the reconstructed paleoclimate and environments of the region during the Holocene period.

关键词： Osinoozersk culture palynological spectra Zeya River paleoclimate

Engineering stable perovskite X-ray detectors

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Light(Science & Applications) 2022年第10期11卷 2276-2276页

作者： Kostiantyn Sakhatskyi Maksym v.kovalenko Institute of Inorganic Chemistry Department of Chemistry and Applied BiosciencesETH ZürichCH-8093 ZürichSwitzerland Laboratory for Thin Films and Photovoltaics Empa-Swiss Federal Laboratories for Materials Science and TechnologyCH-8600 DübendorfSwitzerland

Nature Photonics 16,575-581(2022) The past decade has seen the raise of hybrid organic-inorganic lead halide perovskites as highly potent semi-conductors for direct-conversion X-ray *** offering unmatched cost advantages owing to solution growth,and unique defect-tolerant,intrinsic semi-conductor characteristics,these materials suffer from reduced operational stability caused by ionic drift and lattice instability.

关键词： perovskite matched inorganic

Li−Garnet Solid-State Batteries with LLZO Scaffolds

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Accounts of Materials Research 2022年第4期3卷 411-415页

作者： Kostiantyn v.Kravchyk Huanyu Zhang Faruk Okur Maksym v.kovalenko Laboratory for Thin Films and Photovoltaics Empa−Swiss Federal Laboratories for Materials Science and TechnologyÜberlandstrasse 129CH-8600 DübendorfSwitzerland Laboratory of Inorganic Chemistry Department of Chemistry and Applied BiosciencesETH ZürichCH-8093 ZürichSwitzerland

Li−garnet solid-state batteries(SSBs)have attracted a great deal of attention due to their nonflammability,nontoxicity,and potential to achieve significantly higher energy and power densities compared to those of conventional Li-ion batteries.1−5 Research that began in 20076 and focused primarily on improving the Li-ion conductivity of Li7La3Zr2O12(LLZO)has since evolved into the development of Li−garnet SSBs,encompassing aspects of the LLZO/Li interface,7,8 the electrochemical voltage window of LLZO,9−11 and compatibility with current cathode chemistries.12−15 Nevertheless,an analysis of the literature shows that there is still no clear opinion in the research community on the configuration of future Li−garnet *** particular,opinions differ on the design of the LLZO-based anode layer that accounts for(i)the dynamic expansion and shrinkage of the Li metal(from up to 5−25μm for the area capacity of 1−5 mAh cm^(−2))and(ii)the probability of void formation at the Li/LLZO interface.

关键词： Solid LLZ compatibility

Selective sorptive removal of Methyl Red from individual and binary component solutions by mesoporous organosilicas of MCM-41 type

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Journal of Environmental Sciences 2021年第1期33卷 59-71页

作者： Nadiia v.Roik lyudmila A.Belyakova Marina O.Dziazko Chuiko Institute of Surface Chemistry of NAS of Ukraine 17 General Naumov Str.Kyiv 03164Ukraine

Organosilicas with chemically immobilized 3-aminopropyl and Methyl Red-containing surface groups were prepared by sol-gel condensation of tetraethyl orthosilicate and(3-aminopropyl)triethoxysilane in the presence of dye as part of the mixed micelles or dyecontaining silane as silica *** hexagonally arranged mesoporous structure of synthesized materials was confirmed by low-temperature nitrogen adsorption-desorption,xray diffraction,and TEM *** composition of MCM-41-type organosilicas was established by FT-IR spectroscopy and chemical analysis of surface *** of Methyl Red by organosilicas was studied from diluted phosphate buffer solutions in dependence of medium p H,duration of contact,and equilibrium concentration of *** was found that effective removal of Methyl Red takes place at p H values within a range of *** curves of Methyl Red sorption on organosilicas were analyzed by the Lagergren,Ho-McKey,and Weber-Morris kinetic *** was found that the pseudo-second-order model fits the kinetics of Methyl Red sorption on all synthesized materials and the intraparticle diffusion is not the only one mechanism controlling the rate of Methyl Red sorptive *** parameters of equilibrium sorption of Methyl Red on organosilicas of MCM-41 type were calculated using Langmuir,Freundlich,Redlich-Peterson,and Brunauer-Emmett-Teller *** of acid dyes with geometry similar or substantially different from Methyl Red on mesoporous silicas was studied from single and binary component mixtures in aqueous solutions with p H 4.8 and *** was found that selective sorption process is highly dependent on the structural characteristics and protolytic state of silica surface as well as acid dye.

关键词： MCM-41 Sol-gel synthesis Methyl Red Chemical modification Selective sorption

Synthesis of RE-Ag,Al-RE-doped sol-gel glass and films for solar cells

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Journal of Rare Earths 2009年第4期27卷 671-674页

作者： A.v.Semchenko v.v.Sidsky v.Е.Gaishun D.L.kovalenko W.Strek Francisk Skorina Gomel State University 246019 Sovetskaya st.104 Gomel Belarus Institute of Low Temperature and Structures Research PAN Okolna st.2 Wroclaw Poland

The paper dealt with the study of fluorescence properties of sol-gel systems doped with rate-earth ions and co-doped with silver. The general problem for these types of inorganic phosphors was a very low absorbance in the visible range. Therefore, a sensitizer of luminescence of the rare-earth ions should be selected and used. The sensitizer should possess a good absorbance in the visible range and strong interaction with the rare-earth ions. In this study silver ions were selected as the sensitizer.

关键词： sol-gel method sol-gel glass and film luminescence and its amplification rare-earth ions silver ions energy transfer

Ferrofluid nucleus phase transitions in an external uniform magnetic field

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Chinese Physics B 2015年第10期24卷 322-330页

作者： B.M.Tanygin S.I.Shulyma v.F.kovalenko M.v.Petrychuk Faculty of Radiophysics Taras Shevchenko National University of Kyiv

The phase transition between a massive dense phase and a diluted superparamagnetic phase has been studied by means of a direct molecular dynamics simulation. The equilibrium structures of the ferrofluid aggregate nucleus are obtained for different values of a temperature and an external magnetic field magnitude. An approximate match of experiment and simulation has been shown for the ferrofluid phase diagram coordinates ＂field-temperature＂. The provided phase coexistence curve has an opposite trend comparing to some of known theoretical results. This contradiction has been discussed. For given experimental parameters, it has been concluded that the present results describe more precisely the transition from linear chains to a dense globes phase. The theoretical concepts which provide the opposite binodal curve dependency trend match other experimental conditions： a diluted ferrofluid, a high particle coating rate, a high temperature,and/or a less particles coupling constant value.

关键词： ferrofluid aggregate phase diagram molecular dynamics

Efficient algorithm for big data clustering on single machine

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CAAI Transactions on Intelligence Technology 2020年第1期5卷 9-14页

作者： Rasim M.Alguliyev Ramiz M.Aliguliyev lyudmila v.Sukhostat Institute of Information Technology Azerbaijan National Academy of Sciences9AB.Vahabzade StreetAZ1141 BakuAzerbaijan

Big data analysis requires the presence of large computing powers, which is not always feasible. And so, itbecame necessary to develop new clustering algorithms capable of such data processing. This study proposes a newparallel clustering algorithm based on the k-means algorithm. It significantly reduces the exponential growth ofcomputations. The proposed algorithm splits a dataset into batches while preserving the characteristics of the initialdataset and increasing the clustering speed. The idea is to define cluster centroids, which are also clustered, for eachbatch. According to the obtained centroids, the data points belong to the cluster with the nearest centroid. Real largedatasets are used to conduct the experiments to evaluate the effectiveness of the proposed approach. The proposedapproach is compared with k-means and its modification. The experiments show that the proposed algorithm is apromising tool for clustering large datasets in comparison with the k-means algorithm.

关键词： algorithm. algorithm batch

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基于统计模型优化的铝合金激光熔覆研究

应用激光 2010年第6期30卷 460-464页

作者：王维夫 v.kovalenko M.Anyakin 耿广刚陈智君姚建华特种装备制造与先进加工技术教育部/浙江省重点实验室(浙江工业大学) 浙江杭州310014 乌克兰国立科技大学激光技术研究所基辅03056

为了解决铝合金零件激光修复与再制造中的气孔等质量问题,以正交试验规则为基础,采用高吸收率半导体激光在铝合金表面设计了熔覆实验,并采用统计模型进行了优化。结果表明,在有效控制保护气氛的前提下,通过优化工艺参数能够显著的减少... 详细信息

为了解决铝合金零件激光修复与再制造中的气孔等质量问题,以正交试验规则为基础,采用高吸收率半导体激光在铝合金表面设计了熔覆实验,并采用统计模型进行了优化。结果表明,在有效控制保护气氛的前提下,通过优化工艺参数能够显著的减少熔覆层中的气孔缺陷。基于统计模型模拟的结果显示,适当降低扫描速度有利于减少涂层中气孔的数量。功率变化的影响相对较小,但可以显著影响涂层的成形质量。分析认为这主要与不同条件下熔覆过程中的气泡的排出行为差异有关。

关键词：铝合金激光熔覆气孔统计模型