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A critical review towards the causes of the iron-based catalysts deactivation mechanisms in the selective oxidation of hydrogen sulfide to elemental sulfur from biogas

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Journal of Energy Chemistry 2024年第3期90卷 388-411,I0010页

作者： Mostafa Tarek Janaina S.Santos Victor Márquez Mohammad Fereidooni Mohammad Yazdanpanah Supareak Praserthdam Piyasan Praserthdam center of Excellence on Catalysis and Catalytic Reaction Engineering(CECC) Department of Chemical EngineeringFaculty of EngineeringChulalongkorn UniversityBangkok 10330Thailan high-performance computing Unit(CECC-HCU) Center of Excellence on Catalysis and Catalytic Reaction Engineering(CECC)Chulalongkorn UniversityBangkok 10330Thailand

Hydrogen sulfide(H_(2)S) not only presents significant environmental concerns but also induces severe corrosion in industrial equipment,even at low concentrations.Among various technologies,the selective oxidation of hydrogen sulfide(SOH_(2)S) to elemental sulfur(S) has emerged as a sustainable and environmentally friendly solution.Due to its unique properties,iron oxide has been extensively investigated as a catalyst for SOH_(2)S;however,rapid deactivation has remained a significant drawback.The causes of iron oxide-based catalysts deactivation mechanisms in SOH_(2)S,including sulfur or sulfate deposition,the transformation of iron species,sintering and excessive oxygen vacancy formation,and active site loss,are thoroughly examined in this review.By focusing on the deactivation mechanisms,this review aims to provide valuable insights into enhancing the stability and efficiency of iron-based catalysts for SOH_(2)S.

关键词： Selective oxidation of H_(2)S Iron-based Catalysts Mechanism of deactivation Sulfur or sulfate deposition Transformation of iron species Sintering SDG 7

Bioprinting of inorganic-biomaterial/neural-stem-cell constructs for multiple tissue regeneration and functional recovery

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National Science Review 2024年第4期11卷 228-244页

作者： Hongjian Zhang Chen Qin Zhe Shi Jianmin Xue Jianxin Hao Jinzhou Huang Lin Du Hongxu Lu Chengtie Wu State Key Laboratory of high performance Ceramics and Superfine Microstructure Shanghai Institute of Ceramics Chinese Academy of Sciences center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences

Tissue regeneration is a complicated process that relies on the coordinated effort of the nervous, vascular and immune systems. While the nervous system plays a crucial role in tissue regeneration, current tissue engineering approaches mainly focus on restoring the function of injury-related cells, neglecting the guidance provided by nerves. This has led to unsatisfactory therapeutic outcomes. Herein, we propose a new generation of engineered neural constructs from the perspective of neural induction, which offers a versatile platform for promoting multiple tissue regeneration. Specifically, neural constructs consist of inorganic biomaterials and neural stem cells(NSCs), where the inorganic biomaterials endows NSCs with enhanced biological activities including proliferation and neural differentiation. Through animal experiments, we show the effectiveness of neural constructs in repairing central nervous system injuries with function recovery. More importantly, neural constructs also stimulate osteogenesis, angiogenesis and neuromuscular junction formation, thus promoting the regeneration of bone and skeletal muscle, exhibiting its versatile therapeutic performance. These findings suggest that the inorganic-biomaterial/NSC-based neural platform represents a promising avenue for inducing the regeneration and function recovery of varying tissues and organs.

关键词： 3D bioprinting neural stem cells inorganic biomaterials neural constructs multiple tissue regeneration

Nanophononic metamaterials induced proximity effect in heat flux regulation

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Frontiers of physics 2024年第2期19卷 149-156页

作者： Jian Zhang Haochun Zhang Gang Zhang School of Energy Science and Engineering Harbin Institute of TechnologyHarbin 150001China Institute of high performance computing Agency for ScienceTechnology and Research(A*STAR)Singapore 138632Singapore

Recent studies have shown that the construction of nanophononic metamaterials can reduce thermal conductivity without affecting electrical properties,making them promising in many fields of application,such as energy conversion and thermal management.However,although extensive studies have been carried out on thermal conductivity reduction in nanophononic metamaterials,the local heat flux characteristic is still unclear.In this work,we construct a heat flux regulator which includes a silicon nanofilm with silicon pillars.The regulator has remarkable heat flux regulation ability,and various impacts on the regulation ability are explored.Surprisingly,even in the region without nanopillars,the local heat current is still lower than that in pristine silicon nanofilms,reduced by the neighboring nanopillars through the thermal proximity effect.We combine the analysis of the phonon participation ratio with the intensity of localized phonon modes to provide a clear explanation.Our findings not only provide insights into the mechanisms of heat flux regulation by nanophononic metamaterials,but also will open up new research directions to control local heat flux for a broad range of applications,including heat management,thermoelectric energy conversion,thermal cloak,and thermal concentrator.

关键词： nanophononic metamaterials proximity effect

Bioinspired sensing-memory-computing integrated vision systems: biomimetic mechanisms, design principles, and applications

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Science China(Information Sciences) 2024年第5期67卷 5-27页

作者： Yujie HUANG Yinlong TAN Yan KANG Yabo CHEN Yuhua TANG Tian JIANG Institute for Quantum Information and State Key Laboratory of high performance computing College of Computer National University of Defense Technology College of Advanced Interdisciplinary Studies National University of Defense Technology Institute for Quantum Science and Technology College of ScienceNational University of Defense Technology

With the explosion of sensory data in the Internet of Things(Io T) era, conventional machine vision systems are becoming increasingly difficult to meet the requirements of high efficiency, low energy consumption, and low latency due to their inherent shortcomings of separate sensing, memory, and computing units. Inspired by the retina and neuromorphic computing, the sensing-memory-computing integrated vision system(SMCVS) that features low power consumption, low latency, and high parallelism has been considered a promising technology to surpass the von Neumann architecture and realize strong artificial intelligence.Meanwhile, novel materials like two-dimensional semiconductors and quantum dots with novel optoelectronic performance provide hardware carriers for implementing integrated sensing-memory-computing architectures,attracting considerable attention. This paper reviews the recent research progress in bioinspired vision systems in terms of biomimetic mechanisms, design principles, computational architectures, and applications.Firstly, the biomimetic mechanisms are illustrated to guide the design of high-performance artificial visual perception systems. Then the research progress of optoelectronic-synapse-based bioinspired vision systems in the device principles and applications including image filtering, color recognition, visual adaptation, and motion detection are summarized. Finally, the challenges and future developing directions of the SMCVS are provided regarding bionic application, architecture design, and device fabrication.

关键词： sensing-memory-computing architecture neuromorphic computing retinomorphic device image recognition visual system

Dimension by Dimension Finite Volume HWENO Method for Hyperbolic Conservation Laws

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Communications on Applied Mathematics and Computation 2024年第1期6卷 605-624页

作者： Feng Zheng Jianxian Qiu College of Mathematics and Statistics Fujian Normal UniversityFuzhou350117FujianChina School of Mathematical Sciences and Fujian Provincial Key Laboratory of Mathematical Modeling&high-performance Scientific computing Xiamen UniversityXiamen361005FujianChina

In this paper,we propose a finite volume Hermite weighted essentially non-oscillatory(HWENO)method based on the dimension by dimension framework to solve hyperbolic conservation laws.It can maintain the high accuracy in the smooth region and obtain the high resolution solution when the discontinuity appears,and it is compact which will be good for giving the numerical boundary conditions.Furthermore,it avoids complicated least square procedure when we implement the genuine two dimensional(2D)finite volume HWENO reconstruction,and it can be regarded as a generalization of the one dimensional(1D)HWENO method.Extensive numerical tests are performed to verify the high resolution and high accuracy of the scheme.

关键词： Finite volume Dimension by dimension HWENO Hyperbolic conservation laws

An oscillation-free Hermite WENO scheme for hyperbolic conservation laws

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Science China Mathematics 2024年第2期67卷 431-454页

作者： Zhuang Zhao Jianxian Qiu School of Mathematical Sciences and Institute of Natural Sciences Shanghai Jiao Tong UniversityShanghai 200240China School of Mathematical Sciences and Fujian Provincial Key Laboratory of Mathematical Modeling and high-performance Scientific computing Xiamen UniversityXiamen 361005China

In this paper, the sixth-order oscillation-free Hermite weighted essentially non-oscillatory (OFHWENO) scheme is proposed for hyperbolic conservation laws on structured meshes, where the zeroth- andfirst-order moments are the variables for the governing equations. The main difference from other HWENOschemes existing in the literature is that we add high-order numerical damping terms in the first-order momentequations to control spurious oscillations for the OF-HWENO scheme. The OF-HWENO scheme not only canachieve the designed optimal numerical order, but also can be easily implemented as we use only one set ofstencils in the reconstruction procedure and the same reconstructed polynomials are applied for the zeroth- andfirst-order moment equations. In order to obtain the adaptive order resolution when facing discontinuities, atransition polynomial is added in the reconstruction, where the associated linear weights can also be any positivenumbers as long as their summation equals one. In addition, the OF-HWENO scheme still keeps compactnessas only immediate neighbor values are needed in the space discretization. Some benchmark numerical tests areperformed to illustrate the high-order accuracy, high resolution and robustness of the proposed scheme.

关键词： Hermite WENO scheme hyperbolic conservation laws oscillation-free adaptive order discontinuous Galerkin method

Laser Wire Additive Manufacturing of Ti-6Al-4V Alloy and Its Machine Learning Study for Parameters Optimization(Invited)

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中国激光 2024年第4期51卷 182-198页

作者： Wu Junyi Zhang Bo Wang Weihua Li Weipeng Yao Xiyu Wang Dawei Xing Wei Yan Ming Department of Materials Science and Engineering Southern University of Science and TechnologyShenzhen 518055GuangdongChina Songshan Lake Materials Laboratory Dongguan 523830GuangdongChina Institute of Physics Chinese Academy of SciencesBeijing 100190China Jiaxing Research Institute Southern University of Science and TechnologyShenzhen 518055GuangdongChina high performance computing Department National Supercomputing CenterShenzhen 518055GuangdongChina

Ti-6Al-4V is a benchmark Ti alloy. Laser wire additive manufacturing(LWAM) offers advanced manufacturing capability to the alloy for applications possibly including exploration of outer space. As a typical multiple-variable process, LWAM is complex, which, however, can be analyzed, predicated or even optimized by artificial intelligence(AI) methods such as machine learning(ML). In this study, printing parameters of the Ti-6Al-4V is firstly optimized using single-track-single-layer experiments, and then single-track-multiple-layer samples are printed, whose properties in terms of hardness and compressive strength are analyzed subsequently by both experiments and ML. The two ML approaches, artificial neural network(ANN) and support vector machine(SVM), are employed to predict the experimental results, whose coefficients of determination R2 show good values. Further optimized properties are realized by adopting genetic algorithm(GA) and simulated annealing(SA) approaches, which contribute to high mechanical properties achieved, for instance, an engineering compressive strength of about 1694 MPa. The results here indicate that important mechanical properties of the LWAM-prepared Ti alloys can be well predicted and enhanced using suitable ML approaches.

关键词： artificial printing additive

Mg/MgO interfaces as efficient hydrogen evolution cathodes causing accelerated corrosion of additive manufactured Mg alloys:A DFT analysis

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Journal of Magnesium and Alloys 2024年第1期12卷 110-119页

作者： Man-Fai Ng Kai Xiang Kuah Teck Leong Tan Daniel John Blackwood Department of Materials Science&Engineering National University of Singapore9 Engineering Drive 1Singapore 117575Republic of Singapore Institute of high performance computing(IHPC) Agency for ScienceTechnology and Research(A∗STAR)1 Fusionopolis Way#16-16 ConnexisSingapore 138632Republic of Singapore

The corrosion rates of additive-manufactured Mg alloys are higher than their as-cast counterparts,possibly due to increased kinetics for the hydrogen evolution reaction on secondary phases,which may include oxide inclusions.Scanning Kelvin Probe Force Microscopy demonstrated that MgO inclusions could act as cathodes for Mg corrosion,but their low conductivity likely precludes this.However,the density of state calculations through density functional theory using hybrid HSE06 functional revealed overlapping electronic states at the Mg/MgO interface,which facilitates electron transfers and participates in redox reactions.Subsequent determination of the hydrogen absorption energy at the Mg/MgO interface reveals it to be an excellent catalytic site,with HER being found to be a factor of 23x more efficient at the interface than on metallic Mg.The results not only support the plausibility of the Mg/MgO interface being an effective cathode to the adjacent anodic Mg matrix during corrosion but also contribute to the understanding of the enhanced cathodic activities observed during the anodic dissolution of magnesium.

关键词： Magnesium Magnesium oxide Interface Hydrogen evolution DFT

Cooperative structure of Li/Ni mixing and stacking faults for achieving high-capacity Co-free Li-rich oxides

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Journal of Energy Chemistry 2024年第8期95卷 315-324页

作者： Zhen Wu Yu-Han Zhang Hao Wang Zewen Liu Xudong Zhang Xin Dai Kunyang Zou Xiaoming Lou Xuechen Hu Lijing Ma Yan Liu Yongning Liu State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Qingdao Industrial Energy Storage Research Institute Qingdao Institute of Bioenergy and Bioprocess Technology Chinese Academy of Sciences Hefei Advanced computing center Operation Management Corp Ltd center for high performance computing Network Information Center Xi'an Jiaotong University Wuhan Dongfeng Motor Corporation Ltd School of Materials Science and Intelligent Engineering Nanjing University Key Laboratory of MEMS of the Ministry of Education Southeast University International Research center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University

Co-free Li-rich layered oxides（LLOs） are emerging as promising cathode materials for Li-ion batteries due to their low cost and high capacity.However,they commonly face severe structural instability and poor electrochemical activity,leading to diminished capacity and voltage performance.Herein,we introduce a Co-free LLO,Li1.167Ni0.222Mn0.611O2（Cf-L1）,which features a cooperative structure of Li/Ni mixing and stacking faults.This structure regulates the crystal and electronic structures,resulting in a higher discharge capacity of 300.6 mA h g-1and enhanced rate capability compared to the typical Co-free LLO,Li1.2Ni0.2Mn0.6O2（Cf-Ls）.Density functional theory（DFT） indicates that Li/Ni mixing in LLOs leads to increased Li-O-Li configurations and higher anionic redox activities,while stacking faults further optimize the electronic interactions of transition metal（TM） 3d and non-bonding O 2p orbitals.Moreover,stacking faults accommodate lattice strain,improving electrochemical reversibility during charge/discharge cycles,as demonstrated by the in situ XRD of Cf-L1 showing less lattice evolution than Cf-Ls.This study offers a structured approach to developing Co-free LLOs with enhanced capacity,voltage,rate capability,and cyclability,significantly impacting the advancement of the next-generation Li-ion batteries.

关键词： Co-free Li-rich oxides Electronic structure Li/Ni mixing Stacking faults