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Accelerating the Screening of Modified MA_(2)Z_(4) Catalysts for Hydrogen Evolution Reaction by Deep Learning-Based Local Geometric Analysis

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Energy & Environmental Materials 2024年第6期7卷 290-302页

作者： Jingnan Zheng Shibin Wang Shengwei Deng Zihao Yao Junhua Hu Jianguo Wang Institute of Industrial Catalysis State Key Laboratory Breeding Base of Green-Chemical Synthesis TechnologyCollege of Chemical EngineeringZhejiang University of TechnologyHangzhou 310032China School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001China School of Materials Science and Engineering State Center for International Cooperation on Designer Low-Carbon&Environmental Materials(CDLCEM)Zhengzhou UniversityZhengzhou 450001China

Machine learning(ML)integrated with density functional theory(DFT)calculations have recently been used to accelerate the design and discovery of single-atom catalysts(SACs)by establishing deep structure–activity *** traditional ML models are always difficult to identify the structural differences among the single-atom systems with different modification methods,leading to the limitation of the potential application *** to the structural properties of several typical two-dimensional MA_(2)Z_(4)-based single-atom systems(bare MA_(2)Z_(4) and metal single-atom doped/supported MA_(2)Z_(4)),an improved crystal graph convolutional neural network(CGCNN)classification model was employed,instead of the traditional machine learning regression model,to address the challenge of incompatibility in the studied *** CGCNN model was optimized using crystal graph representation in which the geometric configuration was divided into active layer,surface layer,and bulk layer(ASB-GCNN).Through ML and DFT calculations,five potential single-atom hydrogen evolution reaction(HER)catalysts were screened from chemical space of 600 MA_(2)Z_(4)-based materials,especially V_(1)/HfSn_(2)N_(4)(S)with high stability and activity(Δ_(GH*)is 0.06 eV).Further projected density of states(pDOS)analysis in combination with the wave function analysis of the SAC-H bond revealed that the SAC-dz^(2)orbital coincided with the H-s orbital around the energy level of−2.50 eV,and orbital analysis confirmed the formation ofσ*** study provides an efficient multistep screening design framework of metal single-atom catalyst for HER systems with similar two-dimensional supports but different geometric configurations.

关键词： graph convolutional neural network hydrogen evolution reaction modified MA_(2)Z_(4) substrate single atom catalyst

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Pre-combustion mercury removal with co-production of hydrogen via coal electrolysis

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Journal of Environmental sciences 2024年第2期136卷 382-389页

作者： Xiang Lyu Runming Tao Tianyu Zhang Chemical and Biomolecular Engineering Department Ohio University165 Stocker CenterAthensOH45701USA Electrification and Energy Infrastructures Division Oak Ridge National LaboratoryOak RidgeTN37831USA Beijing Key Lab for Source Control Technology of Water Pollution College of Environmental Science and EngineeringBeijing Forestry UniversityBeijing 100083China Engineering Research Center for Water Pollution Source Control&Eco-remediation College of Environmental Science and EngineeringBeijing Forestry UniversityBeijing 100083China

Pre-combustion mercury removal via coal electrolysis was performed and investigated on a bench-scale coal electrolytic cell(CEC)systemically,and factorial design was used to determine the effect of different operating conditions(coal particle size,operating temperature,operating cell voltage,and flow rate of slurry)on the percentage of mercury removal,percentage of ash removal,and dry heating value *** results showed that the operating cell voltage,as well as the interaction between operating cell voltage and coal particle size,are significant factors in the percentage of mercury *** is no significant factor in the percentage of ash removal and the dry heating value change,but the coal could be purified while keeping the dry heating value almost constant after electrolysis.A co-product of hydrogen could be produced during coal electrolysis with 50%lower energy consumption compared with water ***,a mechanism for mercury removal in coal was *** facts indicate that coal electrolysis is a promising method for precombustion mercury removal.

关键词： Pre-combustion mercury removal Coal electrolysis Ash removal Dry heating value Hydrogen production

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Open-cell mullite ceramic foams derived from porous geopolymer precursors with tailored porosity

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Journal of Advanced Ceramics 2023年第2期12卷 279-295页

作者： Jiahuan SHAO Chengying BAI Xinyu LI Kun YANG Ting ZHENG Yingjie QIAO Lili ZHANG Hongqiang LI Paolo COLOMBO Key Laboratory of Superlight Materials and Surface Technology Ministry of EducationCollege of Materials Science and Chemical EngineeringHarbin Engineering UniversityHarbin 150001China College of Civil Engineering Hunan UniversityChangsha 410082China Department of Industrial Engineering University of Padovavia MarzoloPadova 35131Italy Department of Materials Science and Engineering The Pennsylvania State UniversityState College 16802USA

Porous geopolymer precursors were firstly prepared by the direct foaming method using bauxite,fly ash(FA),and metakaolin(MK)as raw materials,and porous mullite ceramics were prepared after ammonium ion exchange and then high-temperature *** effects of chemical foaming agent concentration,ion-exchange time,and sintering temperature on porous geopolymerderived mullite ceramics were studied,and the optimal preparation parameters were *** have shown that the concentration of blowing agent had great influence on open porosity(q)and porosity and cell size distributions of geopolymer samples,which in turn affected their compressive strength(σ).Duration of the ion exchange had no obvious effect on the sintered samples,and the amount of mullite phase increased with the increase in the sintering *** foams,possessing an open-celled porous structure,closely resembling that of the starting porous geopolymers produced by directly foaming,were obtained by firing at high *** mullite(3Al_(2)O_(3)·2SiO_(2))ceramic foams with total porosity(ε)of 83.52 vol%,high open porosity of 83.23 vol%,and compressive strength of 1.72 MPa were produced after sintering at 1400 for 2 h in℃ air without adding any sintering additives using commercial MK,bauxite,and FA as raw materials.

关键词： porous mullite ceramic porosity porous geopolymer precursor direct foaming nanophase strengthening

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Hydrogenation of zircaloy-4 in a defective fuel pellet for pressurized water reactors 29

Hydrogenation of zircaloy-4 in a defective fuel pellet for p...

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2022 29th International Conference on Nuclear engineering, ICONE 2022

作者： Enivweru, Doctor Wang, Qingyu Ayodeji, Abiodun Njoroge, John College of Nuclear Science and Technology Harbin Engineering University China Nigeria Atomic Energy Commission Abuja Nigeria State Key Laboratory of Industrial Control Technology College of Control Science and Engineering Zhejiang University China

ISBN: (纸本)9780791886366

The integrity of structural components is a major concern in reactor safety. Cladding materials can fail when hydrogen uptake is in excess of the terminal solid solubility (TSS). Previous studies on hydrogenation or secondary hydriding (SH) focused mainly on loss of coolant accident (LOCA) and fuel ballooning. Most of these studies are carried out in autoclave conditions and they preclude the contribution of ionizing radiations (neutrons and gamma) to hydrogen generation during normal reactor condition. This study is devoted to the hydrogenation of Zircaloy-4 (Zry-4) cladding material during normal reactor operation and during the early phase of core degradation in a LOCA event. Radiolysis and corrosion are considered as hydrogen sources during normal reactor operation while corrosion is considered in the early phase of core degradation. Using appropriate initial and boundary conditions peculiar to pressurized water reactors (PWRs), diffusion equation is solved in a defective Zry-4 fuel system using COMSOL Multiphysics 5.2. Results show that the average corrosive source term (1.279E-4 mol m-3 s-1) is higher than the radiolytic source term (3.6594E-7 mol m-3 s-1) by a factor of 350 during normal reactor operation. By integrating in two kinetics regimes and setting 6 years as the maximum lifetime of Zry-4, the amount of H dissolved in the cladding material at a temperature of 633 K are 6.54E-03 and 2.02 wt. ppm due to radiolysis and corrosion respectively. These values are safe compared to the TSS of dissolution of Zry-4 which is 117 wt. ppm at the same referenced temperature. However, in the early phase of core degradation where the source term is 9.405E-01 mol m-3 s-1, SH is observed in 13 days. A comparison is made between hydrogenation by integration in two regimes and hydrogenation using Sievert s law. The results obtained in this study are useful for the prediction of the onset of hydrogen embrittlement, and to determine the service time of Zry-4 cladding materi

关键词： Radiolysis

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Distributed Optimal Formation control of Multiple Unmanned Surface Vehicles With Stackelberg Differential Graphical Game

IEEE Transactions on Artificial Intelligence

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IEEE Transactions on Artificial Intelligence 2024年第8期5卷 4058-4073页

作者： Yu, Kunting Li, Yongming Lv, Maolong Tong, Shaocheng Liaoning University of Technology College of Science Liaoning Jinzhou121001 China Dalian Maritime University Navigation College Liaoning Dalian116026 China Air Force Engineering University National Key Laboratory of Unmanned Aerial Vehicle Technology National Key Laboratory of Aerospace Power System and Plasma Technology College of Air Traffic Control and Navigation Shanxi Xi'an710051 China

In this work, a cooperative formation control methodology is proposed for multiple six-degree-of-freedom (six-DoF) unmanned surface vehicles (USVs) subject to input saturation. Our method includes several key steps. To begin, we formulate the optimal formation control problem for USVs as Stackelberg differential graphical games. According to this design principle, each USV is partitioned into a primary follower and a secondary follower. The primary followers coalesce into one team, while the secondary followers constitute another team independently. Second, a new type of barrier Lyapunov function (BLF) with a hyperbolic tangent function is introduced to indirectly constrain velocity vector. Third, an auxiliary system is established to compensate for the input saturation. Then, the Lyapunov stability theory is employed to prove that all closed-loop signals of multiple USVs are semiglobal uniform ultimate boundedness (SGUUB). Finally, we present the simulation results of our proposed control scheme. These results demonstrate the effectiveness and feasibility of our proposed methodology for cooperative formation control of multiple USVs. © 2020 IEEE.

关键词： Reinforcement learning

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Performances,mechanisms,and strategies for methane removal via gas biofiltration

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Frontiers of Environmental science & engineering 2025年第5期19卷 141-162页

作者： Xin Wu Chunping Yang Yan Lin Xiang Li Shaohua Wu Piotr Rybarczyk Jacek Gebicki Academy of Environmental and Resource Sciences School of Environmental Science and EngineeringGuangdong University of Petrochemical TechnologyMaoming 525000China College of Urban and Environment Sciences Hunan Provincial Key Laboratory of Comprehensive Utilization of Agricultural and Animal Husbandry Waste ResourcesHunan University of TechnologyZhuzhou 412007China College of Environmental Science and Engineering Hunan University and Key Laboratory of Environmental Biology and Pollution Control(Hunan University)of Ministry of EducationChangsha 410082China School of Environmental Science and Engineering Hainan UniversityHaikou 570228China College of Chemistry and Chemical Engineering Hunan Normal UniversityChangsha 410081China Department of Process Engineering and Chemical Technology Faculty of ChemistryGdansk University of TechnologyGdansk 80-233Poland

control of methane emissions has attracted widespread attention in the context of worldwide efforts to alleviate the greenhouse ***,a green and cost-effective treatment process,has been widely used for the purification of ***,there is still a lack of comprehensive information on methane ***,the state-of-the-art development trends of methane removal via biofiltration were comprehensively reviewed and commented *** of all,this article reviewed the mechanisms of methane removal and the possible degradation pathways in ***,the removal characteristics of single methane,methane mixed with volatile organic compounds or gaseous inorganic compounds by biofiltration,were summarized and ***,the practical applications of methane biofiltration were summed up and some inspirations were ***,the effective measures to improve the performance of methane biofiltration were put forward,and corresponding insights and future research directions for methane biofiltration were *** article can provide references for the practical applications of methane biofiltration and the mitigation of greenhouse effects.

关键词： Biofilter Methane VOC Greenhouse effect Carbon reduction

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Inhibitory effect of coriander(Coriandrum sativum L.)extract marinades on the formation of polycyclic aromatic hydrocarbons in roasted duck wings

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Food science and Human Wellness 2023年第4期12卷 1128-1135页

作者： Yajie Yu Yiqun Cheng Chong Wang Suhong Huang Yang Lei Ming Huang Xibin Zhang Key Laboratory of Meat Processing and Quality Control MOEKey Laboratory of Meat ProcessingMOAJiangsu Collaborative Innovation Center of Meat Production and ProcessingQuality and Safety Controland College of Food Science and TechnologyNanjing Agricultural UniversityNanjing 210095China College of Environmental Science&Engineering Institute of Functional FoodAnhui Normal UniversityWuhu 241000China Shandong New Hope Liuhe Group Co.Ltd/Quality Control for Feed and Products of Livestock and Poultry Key Laboratory of Sichuan Province Chengdu 610023China

Coriander(Coriandrum sativum L.)is recognized for its antioxidant property,as a kind of natural phenolic-rich *** aromatic hydrocarbons(PAHs)present a class of heat-driven hazards in foods,especially the processed *** this study,the effect of coriander root and leaf extract on the formation and inhibition of PAH8 in roasted duck wings was firstly *** root extract(CRE)and coriander leaf extract(CLE)with five concentration groups(200,400,600,800,1000 mg/L)were prepared respectively to marinate the duck *** marinade exhibited greater inhibitory effect on PAH8 formation in roasted duck wings that ranged from 65.0%-87.4%.The electron spin resonance study indicated a significantly positive correlation between PAH8 and free radical level,suggesting the participation of radicals in PAHs ***,it was speculated that the inhibitory effect on PAH8 was related to the phenolic compounds identified in coriander *** made greater inhibitory effect on the formation of PAH8 and could be considered as a kind of natural source to mitigate PAHs in heat-processed meat products.

关键词： Polycyclic aromatic hydrocarbons Coriander extract Roast duck Inhibition Radical Phenolic compounds

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Nonconvex Noise-Tolerant Neural Model for Repetitive Motion of Omnidirectional Mobile Manipulators

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IEEE/CAA Journal of Automatica Sinica 2023年第8期10卷 1766-1768页

作者： Zhongbo Sun Shijun Tang Jiliang Zhang Junzhi Yu the Department of Control Engineering Changchun University of TechnologyChangchun 130012China IEEE College of Information Science and Engineering Northeastern UniversityShenyang 110819China the State Key Laboratory for Turbulence and Complex Systems Department of Advanced Manufacturing and RoboticsCollege of EngineeringPeking UniversityBeijing 100871China

Dear Editor,Quadratic programming problems(QPs)receive a lot of attention in various fields of science computing and engineering applications,such as manipulator control[1].Recursive neural network(RNN)is considered t... 详细信息

关键词： directional programming hardware

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Modeling of the process-induced stress, damage, microstructure, and deformation evolution during the pyrolysis process manufacturing CMCs

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Journal of Advanced Ceramics 2023年第12期12卷 2345-2359页

作者： Qiang Liu Suwan Ma Zeshuai Yuan Yuan Li Xiaodong Gong Junping Li Man Zhu Tianjian Lu State Key Laboratory of Mechanics and Control for Aerospace Structures Nanjing University of Aeronautics and AstronauticsNanjing 210016China Key Laboratory of Advanced Functional Composites Technology Aerospace Research Institute of Materials&Processing TechnologyBeijing 100076China College of Civil Engineering Nanjing Tech UniversityNanjing 211800China

An insightful understanding of the formation mechanism of process-inherent defects anddeformation is increasingly important for the property evaluation and structural design of ceramicmatrix composites (CMCs). For this purpose, a coupled thermal–diffusive–mechanical modelingapproach was proposed by considering three important phenomena that occur during the pyrolysisprocess for manufacturing CMCs: variations of the physical and mechanical properties of theconstituents, generation and diffusive of pyrolysis gas, and multiple thermal deformations. Thesynergistic effects of these three phenomena on the stress, damage development, microstructuralmorphology, and process deformation of SiC matrix composites were investigated using finiteelement simulations. This new approach was validated by comparing the simulation and experimentalresults. Significant volume shrinkage of the matrix during the polymer-to-ceramic transformationresulted in large tensile stresses and subsequent highly fragmented microstructure in CMCs. Thepyrolysis-gas-induced expansion on the matrix under a damage state may yield a positive processdeformation of CMCs at the macroscale, overcoming the effects of the volume shrinkage of the bulkmatrix at the microscale. The modeling approach is expected to guide high-quality manufacturing ofCMCs and comprehensive studies of structure–processing–property relationships.

关键词： SiC pyrolysis gas process simulation damage process deformation

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Dissecting the contributions of organic nitrogen aerosols to global atmospheric nitrogen deposition and implications for ecosystems

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National science Review 2023年第12期10卷 124-136页

作者： Yumin Li Tzung-May Fu Jian Zhen Yu Xu Yu Qi Chen Ruqian Miao Yang Zhou Aoxing Zhang Jianhuai Ye Xin Yang Shu Tao Hongbin Liu Weiqi Yao Shenzhen Key Laboratory of Precision Measurement and Early Warning Technology for Urban Environmental Health Risks School of Environmental Science and Engineering Southern University of Science and Technology Guangdong Provincial Observation and Research Station for Coastal Atmosphere and Climate of the Greater Bay Area Southern University of Science and Technology Division of Environment and Sustainability Hong Kong University of Science and Technology National Center for Applied Mathematics Shenzhen Department of Chemistry Hong Kong University of Science and Technology State Key Joint Laboratory of Environmental Simulation and Pollution Control International Joint Laboratory for Regional Pollution Control College of Environmental Sciences and Engineering Peking University Frontier Science Center for Deep Ocean Multispheres and Earth System and Physical Oceanography Laboratory Ocean University of China College of Oceanic and Atmospheric Sciences Ocean University of China Department of Ocean Science Hong Kong University of Science and Technology Department of Ocean Science and Engineering Southern University of Science and Technology

Atmospheric deposition of particulate organic nitrogen（ONp） is a significant process in the global nitrogen cycle and may be pivotally important for N-limited ***,past models largely overlo oked the spatial and chemical inhomogeneity of atmospheric ONpand were thus deficient in assessing global *** constructed a comprehensive global model of atmospheric gaseous and particulate organic nitrogen（ON）,including the latest knowledge on emissions and secondary *** this model,we simulated global atmospheric ONpabundances consistent with *** estimated global atmospheric ON deposition was 26 Tg N yr-1,predominantly in the form of ONp(23 Tg N yr-1)and mostly from wildfires（37%）,oceans（22%） and aqueous productions（17%）.Globally,ONpcontributed as much as 40% to 80% of the total N deposition downwind of biomass-burning *** ONpdeposition thus constituted the dominant external N supply to the N-limited boreal forests,tundras and the Arctic Ocean,and its importance maybe amplified in a future warming climate.

关键词： organic nitrogen aerosol secondary organic nitrogen biomass burning

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