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Ab Initio Study on Structural and Magnetic Properties of Ni-Pd and Ni-Pt Linear and Zigzag Nanowires

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Communications in Theoretical Physics 2009年第7期52卷 123-127页

作者： CHE Xing-Lai LI jia-hao dai Ye LIU Bai-Xin Advanced Materials Laboratory Department of Materials Science and Engineering Tsinghua University Beijing 100084China

Employing the accurate frozen-core full-potential projector augmented-wave method,the self-consistentelectronic structure calculations were carried out on pure Ni,Pd,Pt and mixed Ni-Pd and Ni-Pt free-standing linear andzigzag *** bond lengths for all these systems are generally increased as their structures change from the linearto the zigzag *** bond lengths for Ni-Pd and Ni-Pt wires are in between the values of corresponding pure systemand the bond angles around 60° suggesting the possible formation of Ni-Pd and Ni-Pt bimetallic *** mixedNi-Pd and Ni-Pt chains,the Ni,Pd,and Pt atoms have quite high local magnetic *** calculations suggestthat the magnetic moments in linear nanowires are generally larger than the ones of corresponding zigzag *** found that there is hybridization between Ni 3d and Pd 4d,Ni 3d and Pt 5d states,which may significantly affectstructural stability and magnetism of Ni-Pd and Ni-Pt nanowires.

关键词： Ab initio study magnetism nanowires

Pd Pt VO_(x)/CeO_(2)-ZrO_(2):Highly efficient catalysts with good sulfur dioxide-poisoning reversibility for the oxidative removal of ethylbenzene

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Journal of Environmental Sciences 2024年第4期138卷 153-166页

作者： jia Wang Yuxi Liu Jiguang Deng Lin Jing Xiuqing hao Xing Zhang Xiaohui Yu Hongxing dai Beijing Key Laboratory for Green Catalysis and Separation Key Laboratory of Beijing on Regional Air Pollution ControlKey Laboratory of Advanced Functional MaterialsEducation Ministry of ChinaLaboratory of Catalysis Chemistry and NanoscienceDepartment of Chemical EngineeringFaculty of Environment and LifeBeijing University of TechnologyBeijing 100124China

The PdPtVO_(x)/CeO_(2)-ZrO_(2)(PdPtVO_(x)/CZO)catalysts were obtained by using different approaches,and their physical and chemical properties were determined by various *** activities of these materials in the presence of H_(2)O or SO_(2)were evaluated for the oxidation of ethylbenzene(EB).The PdPtVO_(x)/CZO sample exhibited high catalytic activity,good hydrothermal stability,and reversible sulfur dioxide-poisoning performance,over which the specific reaction rate at 160℃,turnover frequency at 160℃(TOF_(Pd or Pt)),and apparent activation energy were 72.6 mmol/(g_(Pt)·sec)or 124.2 mmol/(g_(Pd)·sec),14.2 sec^(-1)(TOF_(Pt))or 13.1 sec^(-1)(TOF_(Pd)),and 58 k J/mol,*** large EB adsorption capacity,good reducibility,and strong acidity contributed to the good catalytic performance of PdPtVO_(x)/*** activity of PdPtVO_(x)/CZO decreased when 50 ppm SO_(2)or(1.0 vol.%H_(2)O+50 ppm SO_(2))was added to the feedstock,but was gradually restored to its initial level after the SO_(2)was cut *** good reversible sulfur dioxide-resistant performance of PdPtVO_(x)/CZO was associated with the facts:(i)the introduction of SO_(2)leads to an increase in surface acidity;(ii)V can adsorb and activate SO_(2),thus accelerating formation of the SO_(x)^(2-)(x=3 or 4)species at the V and CZO sites,weakening the adsorption of sulfur species at the PdPt active sites,and hence protecting the PdPt active sites to be not poisoned by SO_(2).EB oxidation over PdPtVO_(x)/CZO might take place via the route of EB→styrene→phenyl methyl ketone→benzaldehyde→benzoic acid→maleic anhydride→CO_(2)and H_(2)O.

关键词： Ceria-zirconia Supported palladium-platinum-vanadium catalyst Volatile organic compound Ethylbenzene oxidation Sulfur dioxide resistance

Bimetallic CoNi single atoms supported on three-dimensionally ordered mesoporous chromia: highly active catalysts for n-hexane combustion

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Green Energy & Environment 2024年第7期9卷 1122-1137页

作者： Xiuqing hao Yuxi Liu Jiguang Deng Lin Jing jia Wang Wenbo Pei Hongxing dai Beijing Key Laboratory for Green Catalysis and Separation Key Laboratory of Beijing on Regional Air Pollution Control Key Laboratory of Advanced Functional Materials Education Ministry of China Laboratory of Catalysis Chemistry and Nanoscience Department of Chemical Engineering Faculty of Environment and Life Beijing University of Technology

Developing the alternative supported noble metal catalysts with low cost,high catalytic efficiency,and good resistance toward carbon dioxide and water vapor is critically demanded for the oxidative removal of volatile organic compounds （VOCs）.In this work,we prepared the mesoporous chromia-supported bimetallic Co and Ni single-atom （Co1Ni1/meso-Cr2O3） and bimetallic Co and Ni nanoparticle (CoNPNiNP/mesoCr2O3) catalysts adopting the one-pot polyvinyl pyrrolidone （PVP）-and polyvinyl alcohol （PVA）-protecting approaches,*** results indicate that the Co1Ni1/meso-Cr2O3catalyst exhibited the best catalytic activity for n-hexane (C6H14) combustion (T50%and T90%were 239 and 263℃ at a space velocity of 40,000 mL g-1h-1;apparent activation energy and specific reaction rate at 260℃ were 54.7 kJ mol-1and 4.3×10-7mol g-1cats-1,respectively),which was associated with its higher (Cr5++Cr6+) amount,large n-hexane adsorption capacity,and good lattice oxygen mobility that could enhance the deep oxidation of n-hexane,in which Ni1was beneficial for the enhancements in surface lattice oxygen mobility and low-temperature reducibility,while Co1preferred to generate higher contents of the high-valence states of chromium and surface oxygen species as well as adsorption and activation of n-hexane.n-Hexane combustion takes place via the Mars van Krevelen（MvK） mechanism,and its reaction pathways are as follows:n-hexane→olefins or 3-hexyl hydroperoxide→3-hexanone,2-hexanone or 2,5-dimethyltetrahydrofuran→2-methyloxirane or 2-ethyl-oxetane→acrylic acid→COx→CO2and H2O.

关键词： Three-dimensional ordered mesoporous chromium oxide Supported bimetallic single-atom catalyst Cobalt−nickel single atoms n -Hexane combustion Catalytic reaction mechanism

Vertically aligned montmorillonite aerogel-encapsulated polyethylene glycol with directional heat transfer paths for efficient solar thermal energy harvesting and storage

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International Journal of Minerals,Metallurgy and Materials 2024年第5期31卷 907-916页

作者： Qijing Guo Cong Guo hao Yi Feifei jia Shaoxian Song Key Laboratory of Green Utilization of Critical Non-metallic Mineral Resources Ministry of EducationWuhan University of TechnologyWuhan 430070China School of Resources and Environmental Engineering Wuhan University of TechnologyWuhan 430070China Hubei Key Laboratory of Mineral Resources Processing and Environment Wuhan University of TechnologyWuhan 430070China

The conversion and storage of photothermal energy using phase change materials(PCMs)represent an optimal approach for harnessing clean and sustainable solar ***,we encapsulated polyethylene glycol(PEG)in montmorillonite aerogels(3D-Mt)through vacuum impregnation to prepare 3D-Mt/PEG composite *** used as a support matrix,3D-Mt can effectively prevent PEG leakage and act as a flame-retardant barrier to reduce the flammability of ***,3D-Mt/PEG demonstrates outstanding shape retention,increased thermal energy storage density,and commendable thermal and chemical *** phase transition enthalpy of 3D-Mt/PEG can reach 167.53 J/g and remains stable even after 50 heating-cooling ***,the vertical sheet-like structure of 3D-Mt establishes directional heat transport channels,facilitating efficient phonon *** configuration results in highly anisotropic thermal conductivities that ensure swift thermal responses and efficient heat *** study addresses the shortcomings of PCMs,including the issues of leakage and inadequate flame *** achieves the development and design of 3D-Mt/PEG with ultrahigh strength,superior flame retardancy,and directional heat ***,this work offers a design strategy for the preparation of high-performance composite *** 3D-Mt/PEG with vertically aligned and well-ordered array structure developed in this research shows great potential for thermal management and photothermal conversion applications.

关键词： montmorillonite aerogel polyethylene glycol phase change materials solar thermal energy storage flame retardant

FOXO1 reshapes neutrophils to aggravate acute brain damage and promote late depression after traumatic brain injury

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Military Medical Research 2024年第4期11卷 521-542页

作者： Mi Zhou Yang-Wu-Yue Liu Yu-Hang He Jing-Yu Zhang hao Guo hao Wang jia-Kui Ren Yi-Xun Su Teng Yang jia-Bo Li Wen-Hui He Peng-jiao Ma Man-Tian Mi Shuang-Shuang dai Department of Biochemistry and Molecular Biology School of Basic MedicineArmy Medical UniversityChongqing 400038China Research Center for Nutrition and Food Safety Chongqing Key Laboratory of Nutrition and HealthInstitute of Military Preventive MedicineArmy Medical UniversityChongqing 400038China Department of Neurosurgery Daping HospitalArmy Medical UniversityChongqing 400042China Department of Trauma and Emergency Southwest HospitalArmy Medical UniversityChongqing 400038China Department of Histology and Embryology Chongqing Key Laboratory of NeurobiologyBrain and Intelligence Research Key Suyixun Laboratory of Chongqing Education CommissionArmy Medical UniversityChongqing 400038China Research Center Seventh Affiliated Hospital of Sun Yat-Sen UniversityShenzhen 518107GuangdongChina

Background:Neutrophils are traditionally viewed as first responders but have a short onset of action in response to traumatic brain injury(TBI).However,the heterogeneity,multifunctionality,and time-dependent modulation of brain damage and outcome mediated by neutrophils after TBI remain poorly ***:Using the combined single-cell transcriptomics,metabolomics,and proteomics analysis from TBI patients and the TBI mouse model,we investigate a novel neutrophil phenotype and its associated effects on TBI outcome by neurological deficit scoring and behavioral *** also characterized the underlying mechanisms both invitro and invivo through molecular simulations,signaling detections,gene expression regulation assessments[including dual-luciferase reporter and chromatin immunoprecipitation(ChIP)assays],primary cultures or co-cultures of neutrophils and oligodendrocytes,intracellular iron,and lipid hydroperoxide concentration measurements,as well as forkhead box protein O1(FOXO1)conditional knockout ***:We identified that high expression of the FOXO1 protein was induced in neutrophils after TBI both in TBI patients and the TBI mouse *** of these FOXO1high neutrophils in the brain was detected not only in the acute phase but also in the chronic phase post-TBI,aggravating acute brain inflammatory damage and promoting late TBI-induced *** the acute stage,FOXO1 upregulated cytoplasmic Versican(VCAN)to interact with the apoptosis regulator B-cell lymphoma-2(BCL-2)-associated X protein(BAX),suppressing the mitochondrial translocation of BAX,which mediated the antiapoptotic effect companied with enhancing interleukin-6(IL-6)production of FOXO1high *** the chronic stage,the“FOXO1-transferrin receptor(TFRC)”mechanism contributes to FOXO1high neutrophil ferroptosis,disturbing the iron homeostasis of oligodendrocytes and inducing a reduction in myelin basic protein,which contributes to the progression of late depression afte

关键词： Traumatic brain injury(TBI) Neutrophil Forkhead box protein O1(FOXO1) Acute stage Chronic stage

Anderson Acceleration of Gradient Methods with Energy for Optimization Problems

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Communications on Applied Mathematics and Computation 2024年第2期6卷 1299-1318页

作者： Hailiang Liu jia-hao He Xuping Tian Department of Mathematics Iowa State UniversityAmesIAUSA Department of Agricultural and Biosystems Engineering Iowa State UniversityAmesIAUSA

Anderson acceleration(AA)is an extrapolation technique designed to speed up fixed-point *** optimization problems,we propose a novel algorithm by combining the AA with the energy adaptive gradient method(AEGD)[arXiv:2010.05109].The feasibility of our algorithm is ensured in light of the convergence theory for AEGD,though it is not a fixed-point *** provide rigorous convergence rates of AA for gradient descent(GD)by an acceleration factor of the gain at each implementation of *** experimental results show that the proposed AA-AEGD algorithm requires little tuning of hyperparameters and exhibits superior fast convergence.

关键词： Anderson acceleration(AA) Gradient descent(GD) Energy stability

Lead-free perovskites-based photonic synaptic devices with zero electric energy consumption

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Science China(Information Sciences) 2024年第6期67卷 433-441页

作者： Dandan hao Di YANG Haixia LIANG jia HUANG Fukai SHAN College of Electronics and Information Qingdao University Key Laboratory of Biofuels Qingdao Institute of Bioenergy and Bioprocess TechnologyChinese Academy of Sciences School of Materials Science and Engineering Tongji University National Key Laboratory of Autonomous Intelligent Unmanned Systems Tongji University

The von Neumann bottleneck is a critical limitation in synaptic devices. Therefore, artificial synaptic devices resembling biological neuromorphic synapses have been developed to overcome the von Neumann bottleneck. However, synaptic devices require voltages, which results in considerable energy consumption. Here, photonic synaptic devices with the vertical structure of indium tin oxide（ITO）/SnO2/Al2O3/CsBi3I10/Au are fabricated, which can work in the self-powered mode owing to the photovoltaic effect endowed by a vertical multilayer structure. Several fundamental synaptic functions, such as excitatory postsynaptic current, paired-pulse facilitation, short-term plasticity（STP）, long-term plasticity（LTP）, pulse-frequency-dependent plasticity, transition of STP to LTP, and the learning experience are emulated. Moreover, Morse-coded external light information is decoded by self-powered photonic synaptic devices. The results indicate that self-powered photonic synaptic devices based on lead-free perovskites exhibit great potential for efficient neuromorphic computing and optical wireless communication.

关键词： photonic synaptic devices lead-free perovskites zero energy consumption synaptic plasticity Morse code

Recent advances of high-entropy electrocatalysts for water electrolysis by electrodeposition technology:a short review

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Rare Metals 2024年第6期43卷 2371-2390页

作者： Han-Ming Zhang Shao-Fei Zhang Li-hao Zuo jia-Kang Li Jun-Xia Guo Peng Wang Jin-Feng Sun Lei dai Hebei Key Laboratory of Flexible Functional Materials School of Materials Science and EngineeringHebei University of Science and TechnologyShijiazhuang 050018China Department of Chemistry National University of SingaporeSingapore117543Singapore

Hydrogen is considered as the promising energy carrier to substitute traditional fossil fuel,due to its cleanliness,renewability and high energy *** electrolysis is a simple and eonvenient technology for hydrogen *** efficiency of water electrolysis for hydrogen production is limited by the electrocatalytic performances on hydrogen evolution reaction(HER)and oxygen evolution reaction(OER).The exorbitant Pt-and Ir-/Ru-based electrocatalysts as optimal HER and OER electrocatalysts,respectively,restrict water electrolysis ***,non-precious metal-based high-entropy electrocatalysts have exhibited excellent electrocatalytic activities and long-term stabilities for water electrolysis,as promising precious cataly st ***,the construction of the high-entropy electroc atalysts is vital to water electrolysis *** technology is an efficient method for the preparation of high-entropy electrocatalysts due to its simple,fast,energy-saving and environmental-friendly ***-component co-precipitation facilely occurs during the electroredox in electrodeposition ***-entropy alloys,oxides,(oxy)hydroxides,phosphides and phosphorus sulfide oxides have been successfully prepared by galvanostatic,potentiostatic electrodeposition,cyclic voltammetry,pulse,nanodroplet-mediated and cathodic plasma electrodeposition ***,introduction of the development of high-entropy electrocatalysts synthesized by electrodeposition technology is significant to researchers and *** and outlooks are also concluded to boost the industrial application of electrodeposition in water electrolysis and other energy conversion areas.

关键词： High-entropy electrocatalysts Electrodeposition technology Water electrolysis Multi-component co-precipitation Excellent electrocatalytic performances

Al-containing Ge-rich IWV:rapid synthesis via interzeolite transformation and application in Baeyer-Villiger oxidation

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Science China Chemistry 2024年第7期67卷 2282-2291页

作者： Meichen jiao Chunmin jia hao Xu Peng Wu Xian-Ming Zhang School of Chemistry&Material Science Shanxi Normal UniversityTaiyuan 030006China Shanghai Key Laboratory of Green Chemistry and Chemical Processes School of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China School of Chemistry Taiyuan University of TechnologyTaiyuan 030024China

Ge-containing Lewis acidic zeolites are typically synthesized using a conventional hydrothermal strategy from amorphous silica sources,through a long time-and energy-consuming approach limiting their wide *** study reports a rapid synthesis strategy for a series of IWV aluminogermanosilicate zeolites(T-x-Al)with a wide range of Si/Ge molar ratios(5–15)by interzeolite transformation of dealuminated FAU(DA-FAU).Notably,Ge-rich IWV could be obtained with crystallization time as short as one day by the equimolecular Si/Ge ratio *** effect of synthetic parameters was investigated and the obtained T-x-Al samples were characterized by XRD,SEM,EDS,ICP,^(29)Si and^(27)Al MAS NMR,FTIR,and N_(2)physisorption *** with a previously reported IWV germanosilicate(H-3),T-x-Al displayed a better catalytic activity in Baeyer-Villiger(BV)oxidation,attributed to the presence of the active framework Ge sites with the assistance of the extraframework Al *** cyclic catalysis tests revealed that the presence of framework Al species contributed to the stability of the ***,T-x-Al,with 14-membered ring(MR)supercages,outperformed the typical 12-MR Sn-beta catalyst in the BV oxidation of large ketone-like 2-admantanone,indicating a promising potential application in the macromolecular catalytic process.

关键词： Ge-rich IWV interzeolite transformation Al assistance Baeyer-Villiger oxidation