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

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 Technology Tianjin University Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) School of Economics and Management Tianjin University of Technology and Education Department of Chemistry University of the Free State Haihe Laboratory of Sustainable Chemical Transformations National Industry-Education Platform of Energy Storage Tianjin University Joint School of National University of Singapore and Tianjin University International Campus of Tianjin University

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 CO2reduction reaction（CO2RR）. However, it remains a major challenge. While density-functional theory calculations serve as a powerful tool for catalyst screening, their time-consuming nature poses limitations. This 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 systems. Our ML model comprehensively captures the influences of interactions between 3 and 5d metal centers and 8 C, N-based coordination environments on CO2RR activity and selectivity. We reveal the electronic origin of the different activity trends observed in early and late transition metals during coordination with N atoms. The extreme gradient boosting regression model shows optimal performance in predicting binding energy and limiting potential for both HCOOH and CO production. We 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 CO2RR activity. Our developed ML models successfully predict several high-performance SACs beyond the existing database, demonstrating their potential applicability to other systems. This work provides insights into the low-cost and rational design of high-performance SACs.

关键词： CO2 reduction reaction Density functional theory Electrocatalysts High-throughput screening Machine learning

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Ultrathin Metal Silicate Hydroxide Nanosheets with Moderate Metal-Oxygen Covalency Enables Efficient Oxygen Evolution

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Energy & Environmental Materials 2022年第1期5卷 231-237页

作者： Jiexin Zhu Shikun Li Zechao Zhuang Shan Gao Xufeng Hong Xuelei Pan Ruohan Yu Liang Zhou lyudmila v.moskaleva Liqiang Mai State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology Institute of Applied and Physical Chemistry and Center for Environmental Research and Sustainable Technology University of Bremen Department of Chemistry University of the Free State Collage of Chemistry & Chemical Engineering Anhui University Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory Xianhu Hydrogen Valleyfoshan guangdong 528200china

Exploring efficient,cost-effective,and durable electrocatalysts for electrochemical oxygen evolution reaction(OER)is pivotal for the large-scale application of water *** advance has demonstrated that the activity of electrocatalysts exhibits a strong dependence on the surface electronic ***,a series of ultrathin metal silicate hydroxide nanosheets(UMSHNs)M_(3)Si_(2)O_(5)(OH)_(4)(M=Fe,Co,and Ni)synthesized without surfactant are introduced as highly active OER *** silicate hydroxide nanosheets show an optimal OER activity with overpotentials of 287 and 358 m v at 1 and 10 m A cm^(-2),*** experimental and theoretical studies,it is found that the OER activity of UMSHNs is dominated by the metal-oxygen covalency(MOC).High OER activity can be achieved by having a moderate MOC as reflected by aσ^(*)-orbital(e_(g))filling near unity and moderate[3d]/[2p]***,the UMSHNs exhibit favorable chemical stability under oxidation *** contribution provides a scientific guidance for further development of active metal silicate hydroxide catalysts.

关键词： electrocatalysis metal silicate hydroxide metal-oxygen covalency oxygen evolution reaction ultrathin nanosheet

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Genetic factors of reproductive disorders in female

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Reproductive and Developmental Medicine 2024年第3期8卷 186-195页

作者： Inna I.Mordovina Alina K.Chebanu Maksim Y.Donnikov Tatiana A.Sinyukova lyudmila v.Kovalenko Larisa D.Belotserkovtseva Department of Obstetrics Gynecologyand PerinatologyMedical Institute of Surgut State UniversitySurgutRussian Federation Scientific and Educational Center Medical Institute of Surgut State UniversitySurgutRussian Federation Department of Pathophysiology and General Pathology Director of the Medical InstituteSurgut State UniversitySurgutRussian Federation Surgut Regional Clinical Center for Maternity and Childhood Protection SurgutRussian Federation

Successful reproduction in mammals requires gamete development,fertilization,and early embryonic *** in any of these processes can lead to infertility,recurrent miscarriages,and congenital *** clinical recognition of the genetic causes of female reproductive insufficiency using increasingly advanced genetic technologies poses a serious challenge for reproductive medicine in the 21st ***,the current literature on genetic factors involved in reproductive losses was summarized.A literature search was conducted using Web of Science,MEDLINE,and PubMed databases for articles written in English on the genetic causes of women’s reproductive health *** implementation of whole-exome and wholegenome sequencing is expected to identify numerous genetic factors responsible for oocyte *** will aid in increasing the likelihood of successful female reproductive function,improve the outcomes of assisted reproductive technologies,optimize treatment,and facilitate genetic diagnosis of patients.

关键词： Genetics Infertility Reproductive disorders Premature ovarian insufficiency

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Sisyphus effects in hydrogen electrochemistry on metal silicides enabled by silicene subunit edge

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Science Bulletin 2019年第9期64卷 617-624页

作者： Zechao Zhuang Yong Li Jiazhao Huang Zilan Li Kangning Zhao Yunlong Zhao Lin Xu Liang Zhou lyudmila v. moskaleva Liqiang Mai State Key Laboratory of Advanced Technology for Materials Synthesis and Processing International School of Materials Science and EngineeringWuhan University of Technology Institute of Applied and Physical Chemistry and Center for Environmental Research and Sustainable Technology University of Bremen Advanced Technology Institute University of Surrey Department of Chemistry University of the Free State

Nonmetal elements strictly govern the electrochemical performance of molybdenum ***,the exact role played by nonmetals during electrocatalysis remains largely *** intermetallic MoSi_2comprising silicene subunits,we present an unprecedented hydrogen evolution reaction(HER)behavior in aqueous alkaline *** continuous operation,the HER activity of MoSi_2shows a more than one order of magnitude improvement in current density from 1.1 to 21.5 mA cm^(à2)at 0.4 v ***,this activation behavior is highly reversible,such that voltage withdrawal leads to catalyst inactivation but another operation causes ***,the system shows dynamics strikingly analogous to the legendary Sisyphus’labor,which drops and recovers in a stepwise manner repeatedly,but never succeeds in reaching the top of the *** WSi_2behaves almost the same as MoSi_2,whereas other metal silicides with silicyne subunits,including CrSi_2and TaSi_2,do not exhibit any anomalous behavior.A thin amorphous shell of MoSi_2is observed after reaction,within which the Si remains partially oxidized while the oxidation state of Mo is basically ***-principles calculations further reveal that the adsorption of hydroxide ions on silicene subunit edges and the subsequent Si vacancy formation in MoSi_2jointly lead to the anomalous HER kinetics of the adjacent Mo active *** work demonstrates that the role of nonmetal varies dramatically with the electronic and crystallographic structures of silicides and that silicene structural subunit may serve as a promoter for boosting HER in alkaline media.

关键词： Sisyphus effect Electrochemistry Metal silicides Silicene subunit Hydrogen evolution reaction

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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

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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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Effects of atmospheric circulation on summertime precipitation variability and glacier mass balance over the Tuyuksu Glacier in Tianshan Mountains, Kazakhstan

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Journal of Arid Land 2015年第5期7卷 687-695页

作者： Nina K KONONOvA Nina v PIMANKINA lyudmila A YERISKOvSKAYA LI Jing BAO Weijia LIU Shiyin Institute of Geography Russian Academy of Sciences Institute of Geography Ministry of Education and Science State Key Laboratory of Cryospheric Sciences Cold and Arid Regions Environmental and Engineering Research InstituteChinese Academy of Sciences

The amount and the form of precipitation have significant effects on glacier mass balances in high al- titude mountain areas by controlling the accumulation, the ablation and the energy balance of a glacier through impact on the surface albedo. The liquid precipitation has negative effects on glacier accumulation and may in- crease the ablation of surface ice through the heat input for melting. The timing and the forms of precipitation over glacierized regions depend on the weather processes both locally and regionally. Early studies showed that regional to large-scale atmospheric circulation processes play a key role in affecting the precipitation events over glaciers. This paper analyzed the relationship between the inter-annual variability of the summertime precipitation over the Tuyuksu Glacier and the atmospheric circulation types, which related to various atmospheric circulation types in the Northern Hemisphere. Results indicated that the decrease in the duration of zonal processes and the increase in the meridional northern processes were observed in the last decade. The total summer precipitation associated with these processes also increased along with an increase of summertime solid precipitation. Although the decadal fluctuation of glaciological parameters were found in dependent of the above large-scale atmospheric circulation processes, global warming was a dominant factor leading to the mass loss in the recent decades under the back- ground of the increase in precipitation over the Tuyuksu Glacier.

关键词： atmospheric circulation precipitation glacier mass balance

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Lead Induces Different Responses of Two Subpopulations of Phagocytes in the Holothurian Eupentacta fraudatrix

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Journal of Ocean University of China 2018年第6期17卷 1391-1403页

作者： DOLMATOvA lyudmila S. DOLMATOv Igor Yu. Laboratory of Biochemistry V.I.Il'ichev Pacific Oceanological Institute Far Eastern Branch Russian Academy of Sciences Laboratory of Comparative Cytology National Scientific Center of Marine Biology Far Eastern Branch Russian Academy of Sciences Department of Cell Biology and Genetics Far Eastern Federal University

In view of increasing lead pollution(Pb^(2+)) of coastal waters, the compensatory abilities of holothurians need to be assessed. The goal of the work is to clarify the functional and phenotypical differences between two types of phagocytes(P1 and P2) in Eupentacta fraudatrix exposed to Pb(NO_3)_2. It has been shown that 2 mg L^(-1) lead exposure for 48 h increases the number of P2 phagocytes as compared to P1 cells, does not significantly affect cell viability in both P1 and P2 phagocyte fractions, and significantly enhances chromatin condensation in P2 but not in P1 phagocytes. A lead concentration of 4 mg L^(-1) increases the number of P1 phagocytes compared to that of P2 type, and does not change cell viability and chromatin condensation in P1 phagocytes. In the P2 type, it decreases cell viability and does not influence the level of apoptosis. The protection against lead-induced apoptosis is apparently mediated by the activities of antioxidant enzymes, especially glutathione S-transferase. The differences in labeling cell surface receptors of P1 and P2 phagocytes by plant lectins also indicate the specific phenotypic properties of these cells. The results clarify the potential and GSH-dependent mechanisms of immune adaptation in holothurians that have been shortly exposed to lead at concentrations close to the maximum environmentally relevant level in coastal waters. Additionally, P1 and P2 phagocytes are first shown to have different functions and phenotypes during the response to lead, which indicates the complexity of the phagocytic system in holothurians and contributes to understanding the immunity evolution.

关键词： amoebocytes antioxidant capacity apoptosis cell adaptation lead plant lectin con A DBA PNA SBA

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俄罗斯贝加尔湖北部Yoko-Dovyren层状纯橄岩-橄长岩-辉长岩地块:结构、成分以及作为矿物原材料的用途

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地学前缘 2020年第5期27卷 262-279页

作者： Svetlana S.Timofeeva Evgeniy v.Kislov lyudmila I.Khudyakova Industrial Ecology and Life Safety Department of Irkutsk National Research Technical University Federal State Budget Educational Institution of Higher EducationIrkutskRussia Laboratory of Geochemistry and Ore Formation Processes Geological Institute of the Siberian Branch of the Russian Academy of SciencesFederal State Budgetary Institution of ScienceUlan-UdeRussia Laboratory of Chemistry and Technology of Natural Raw Materials Baikal Institute of Nature Management of the Siberian Branch of the Russian Academy of SciencesFederal State Budgetary Institution of ScienceUlan-UdeRussia

Yoko-Dovyren层状纯橄岩-橄长岩-辉长岩地块位于西伯利亚克拉通南部的一处褶皱构造框架中(俄罗斯贝加尔湖地区北部)。该地块的结构在其厚度最大的中部得到了着重研究。剖面底部主体成分为斜长橄榄岩,并依据内部的堆晶成分变化从下往上... 详细信息

Yoko-Dovyren层状纯橄岩-橄长岩-辉长岩地块位于西伯利亚克拉通南部的一处褶皱构造框架中(俄罗斯贝加尔湖地区北部)。该地块的结构在其厚度最大的中部得到了着重研究。剖面底部主体成分为斜长橄榄岩,并依据内部的堆晶成分变化从下往上可分为五个主要的地层序列:纯橄岩→橄长岩→橄榄辉长岩→橄榄辉长苏长岩→石英辉长苏长岩以及含易变辉石的辉长岩。该地块的矿化包括铜-镍矿化、低硫型富铂族元素(PGE)矿化以及铬铁矿化等。另外,该地块也含多种非金属矿物原材料,如硼矿化、透辉石、各种镁质硅酸盐岩等。它们也包括纯橄岩、异剥橄榄岩和橄长岩,并以较高的品质产出,有望采掘加工成为建筑材料(水泥、混凝土、沥青混凝土和建筑陶瓷)。综合利用矿物原材料可增加矿床价值,并有助于建设环保型采矿工作体系。

关键词：镁铁质-超镁铁质杂岩 Yoko-Dovyren层状纯橄岩-橄长岩-辉长岩地块铜镍硫化物矿铂族元素成矿作用镁硅酸盐岩石建筑材料

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Influence Researches of Fused Calcium Hexaluminate Amount on Metal Corrosion Resistance of Alumina Refractories

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China's Refractories 2016年第1期25卷 1-6页

作者： vladimir v. PRIMACHENKO valeriy v. MARTYNENKO Irina G. SHULIK lyudmila N. ZOLOTUKHINA Andrey B. KOvALYOv PJSC "The Ukrainian Research Institute of Refractories named after A.S. Berezhnoy" Kharkiv 61024 Ukraine

Calcium hexaluminate is one from such perspective materials. It is characterized by high refractoriness （ above 1 830 ~C ） , as well as properties stability in reducing atmosphere, high alkali- and slag-resistance, low thermal conductivity and wettability by molten metals. In this work influence researches of fused calcium hexaluminate material additive in amount of 5%, 15% amt 25% on the main properties of alumina refractories were carried out. It is established that, the refractories containing the additive of 25% calcium hexaluminate material are characterized by the highest properties, slightly impregnated with metal melt and the highest metal corrosion resistance. The alumina purging plugs fi）r blowing of metal with calcium hexaluminate material additive are produced and intended to one metallurgical plant of Ukraine for carrying out tests.

关键词： calcium hexaluminate alumina refracto-ries metal resistance purging plugs

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