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Kinetically and thermodynamically expediting elementary steps via high-valence Cr-incorporated of nickel selenide for water electrolysis

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Nano Research 2024年第3期17卷 1199-1208页

作者： Huafeng Fan Dongxu Jiao Jinchang Fan Dewen Wang Bilal Zaman Wei Zhang Lei Zhang Weitao Zheng xiaoqiang cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEJilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy MaterialsElectron Microscopy CenterJilin UniversityChangchun 130012China College of Chemistry Jilin UniversityChangchun 130012China

Designing high-performance electrocatalysts toward hydrogen evolution reaction(HER)and oxygen evolution reaction(OER)is essential to reduce the activation barrier and optimize free adsorption energy of reactive intermediates.Herein,we report that incorporating high-valence Cr into NiSe_(2)(Cr_(x)Ni_(1-x)Se_(2))kinetically and thermodynamically expedites elementary steps of both HER and OER.The as-prepared Cr_(0.05)Ni_(0.95)Se_(2) catalyst displays excellent HER and OER activities,with low overpotentials of 89 and 272 mV at the current density of 10 mA·cm^(-2)(j10),respectively,and remains stable during operation for 30 h.A low cell voltage of only 1.59 V is required to drive j10 in alkaline media.In situ Raman spectroscopy reveals that Cr incorporation facilitates the formation of NiOOH active species during the OER process.Meanwhile,theoretical explorations demonstrate that high-valence Cr incorporation efficiently accelerates water dissociation kinetics and improves H*adsorption during HER process,lowering the activation barrier of OER and optimizing the adsorption energy of oxygen-based intermediate,thus kinetically and thermodynamically enhancing the intrinsic performance of NiSe_(2) for over water splitting.This strategy provides a new horizon to design transition metal based electrocatalysts in the clean energy field.

关键词： nickel selenide electrocatalytic water splitting high-valence Cr density functional theory(DFT)calculation

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Atomic Dispersed Hetero‑Pairs for Enhanced Electrocatalytic CO_(2)Reduction

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Nano-Micro Letters 2024年第1期16卷 55-67页

作者： Zhaoyong Jin Meiqi Yang Yilong Dong Xingcheng Ma Ying Wang Jiandong Wu Jinchang Fan Dewen Wang Rongshen Xi Xiao Zhao Tianyi Xu Jingxiang Zhao Lei Zhang David J.Singh Weitao Zheng xiaoqiang cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEElectron Microscopy CenterJilin UniversityChangchun 130012People’s Republic of China Key Laboratory of Photonic and Electronic Bandgap Materials Ministry of Educationand College of Chemistry and Chemical EngineeringHarbin Normal UniversityHarbin 150025People’s Republic of China College of Chemistry Jilin UniversityChangchun 130012People’s Republic of China Department of Physics and Astronomy and Department of Chemistry University of MissouriColumbiaMO 65211USA

Electrochemical carbon dioxide reduction reaction(CO_(2)RR)involves a variety of intermediates with highly correlated reaction and ad-desorption energies,hindering optimization of the catalytic activity.For example,increasing the binding of the*COOH to the active site will generally increase the*CO desorption energy.Breaking this relationship may be expected to dramatically improve the intrinsic activity of CO_(2)RR,but remains an unsolved challenge.Herein,we addressed this conundrum by constructing a unique atomic dispersed hetero-pair consisting of Mo-Fe di-atoms anchored on N-doped carbon carrier.This system shows an unprecedented CO_(2)RR intrinsic activity with TOF of 3336 h−1,high selectivity toward CO production,Faradaic efficiency of 95.96%at−0.60 V and excellent stability.Theoretical calculations show that the Mo-Fe diatomic sites increased the*COOH intermediate adsorption energy by bridging adsorption of*COOH intermediates.At the same time,d-d orbital coupling in the Mo-Fe di-atom results in electron delocalization and facilitates desorption of*CO intermediates.Thus,the undesirable correlation between these steps is broken.This work provides a promising approach,specifically the use of di-atoms,for breaking unfavorable relationships based on understanding of the catalytic mechanisms at the atomic scale.

关键词： CO_(2)reduction reaction Atomic dispersed catalyst Hetero-diatomic pair Ad-desorption energy Linear scaling relation

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Inverse design of mechanical metamaterial achieving a prescribedconstitutive curve

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Theoretical & Applied Mechanics Letters 2024年第1期14卷 16-22页

作者： Zongliang Du Tanghuai Bian xiaoqiang Ren Yibo Jia Shan Tang Tianchen cui Xu Guo State Key Laboratory of Structural Analysis Optimization and CAE Software for Industrial EquipmentDepartment of Engineering MechanicsDalian University of TechnologyDalian 116023China Ningbo Institute of Dalian University of Technology Ningbo 315016China

Besides exhibiting excellent capabilities such as energy absorption,phase-transforming metamaterials offer a vast design space for achieving nonlinear constitutive relations.This is facilitated by switching between different patterns under deformation.However,the related inverse design problem is quite challenging,due to the lack of appropriate mathematical formulation and the convergence issue in the post-buckling analysis of intermediate designs.In this work,periodic unit cells are explicitly described by the moving morphable voids method and effectively analyzed by eliminating the degrees of freedom in void regions.Furthermore,by exploring the Pareto frontiers between error and cost,an inverse design formulation is proposed for unit cells.This formulation aims to achieve a prescribed constitutive curve and is validated through numerical examples and experimental results.The design approach presented here can be extended to the inverse design of other types of mechanical metamaterials with prescribed nonlinear effective properties.

关键词： MetamaterialPattern-transformationConstitutive curveInverse design

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Synthesis and Antibacterial Properties of ZIF-8/Ag-Modified Titanium Alloy

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Journal of Bionic Engineering 2022年第2期19卷 507-515页

作者： Mingrui Li Yongjie Wei Bowen Ma Yang Hu Dongdong Li xiaoqiang cui Key Laboratory of Automobile Materials of MOE Department of Materials Science and EngineeringJilin UniversityChangchun 130022China State Key Laboratory for Materials Processing and Die and Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhan 430074China

The loosening of implant due to bacterial infection brings great difficulties to the implantation of bionic titanium devices.In this study,the Zeolitic Imidazolate Framework 8(ZIF-8)and silver ions were added to the surface of titanium alloy to obtain a uniform coating,which has nice biological activity and antibacterial property.The material structure characterizations,such as X-ray diffraction(XRD),scanning electron microscope(SEM),X-ray photoelectron spectroscopy(XPS),proved that titanium is successfully modified with ZIF-8 and silver ions.It has micro-and nano-level characteristics,rough porous morphology,and excellent apatite inducing ability.The water contact angle experiment shows that the addition of ZIF-8 greatly increases the hydrophilicity of material,which provides conditions for the attachment of osteoblasts.The polarization curve obtained from the electrochemical test proves that the addition of ZIF-8 coating improves the corrosion resistance of titanium.The release of silver ion has a strong growth inhibitory effect on E.coli,and exhibits excellent antibacterial properties.Therefore,the preparation of ZIF-8/Ag coatings on 3D printed titanium provides a new option for the development of orthopedic implants.

关键词： Zeolitic imidazolate framework-8 Antibacterial Osseointegration Surface modifcatio

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Applying machine-learning screening of single transition metal atoms anchored on N-dopedγ-graphyne for carbon monoxide electroreduction toward C_(1)products

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Nano Research 2023年第8期16卷 11511-11520页

作者： Dongxu Jiao Dantong Zhang Dewen Wang Jinchang Fan Xingcheng Ma Jingxiang Zhao Weitao Zheng xiaoqiang cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and Engineeringand Key Laboratory of Automobile Materials of MOEJilin UniversityChangchun 130012China College of Chemistry and Chemical Engineering and Key Laboratory of Photonic and Electronic Bandgap MaterialsMinistry of EducationHarbin Normal UniversityHarbin 150025China Multiscale Crystal Materials Research Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China

Carbon monoxide electroreduction(COER)has been a key part of tandem electrolysis of carbon dioxide(CO_(2)),in which searching for high catalytic performance COER electrocatalysts remains a great challenge.Herein,by means of density functional theory(DFT)computations,we explored the potential of a series of transition metal atoms anchored on N-dopedγ-graphyne(TM@N-GY,TM from Ti to Au)as the COER electrocatalysts.We found that the final product selectivity of these single-atom catalysts depended on the position of the metal atom in the periodic table,with metals in the front and middle of each periodic period exhibiting high selectivity for CH_(4),while metals in the back producing CH_(3)OH.Machine learning(ML)found that metal atomic number was intrinsic to the difference in COER performance of these single-atom catalysts(SACs).The free energy changes showed that Mn@N-GY and Ni@N-GY exhibited outstanding COER catalytic performance for producing CH_(4)and CH_(3)OH,respectively.Our results provide theoretical and experimental guidance for designing efficient COER catalysts to generate C_(1)products.

关键词： CO electroreduction single atom catalysts γ-graphyne density functional theory machine learning

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New insight into the synergy of nitrogen-related sites on biochar surface for sulfamethoxazole adsorption from water

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中国化学快报:英文版 2023年第9期34卷 254-257页

作者： Chuanbin Wang Lingchao Kong Yanshan Wang xiaoqiang cui Ning Li Beibei Yan Guanyi Chen School of Environmental Science and Engineering/Tianjin Engineering Research Center of Bio Gas/Oil Technology Tianjin UniversityTianjin 300072China School of Environmental Science&Engineering Southern University of Science and TechnologyShenzhen 518055China Georgia Tech Shenzhen Institute Tianjin UniversityShenzhen 518071China School of Mechanical Engineering Tianjin University of CommerceTianjin 300134China School of Science Tibet UniversityLhasa 850012China

In-depth exploration of the relationship among different adsorption sites is conducive to design of efficient adsorbents for target pollutants removal from water.In this study,the experiments,multivariate non-linear regression and density functional theory calculations are applied to explore the possible synergistic effects of three nitrogen(N)-containing sites on cow dung biochar surface for sulfamethoxazole(SMX)adsorption.Notably,a strong synergistic effect between pyridinic N and pyrrolic N sites was found for sulfamethoxazole adsorption.The adsorption energies of SMX on four pyrrolic N-coupled pyridinic N structures were-1.02,-0.41,-0.49 and-0.72 e V,much higher than the sum of adsorption energies(-0.31 e V)on pyrrolic N and pyridinic N.Besides,the alteration of Mulliken charge revealed that the simultaneous presence of pyridinic N and pyrrolic N improved the electron transfer remarkably from-0.459 e and 0.094 e to-0.649 e and 0.186 e,benefiting for SMX adsorption.This work firstly explored the possible synergies of adsorption sites on biochar surface for organic contaminants removal from water,which shed new lights on the adsorption mechanism and provided valuable information to design efficient adsorbents in the field of water treatment.

关键词： Synergy Pyrrolic N Pyridinic N Biochar Adsorption

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Number of Solitons Emerged in the Initial Profile of Shallow Water Using Convolutional Neural Networks

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Journal of Systems Science & Complexity 2024年第2期37卷 463-479页

作者： WANG Zhen cui Shikun School of Mathematical Sciences Dalian University of TechnologyDalian 116024China School of Mathematical Sciences Beihang UniversityBeijing 100191China

The soliton resolution conjecture proposes that the initial value problem can evolve into a dispersion part and a soliton part.However,the problem of determining the number of solitons that form in a given initial profile remains unsolved,except for a few specific cases.In this paper,the authors use the deep learning method to predict the number of solitons in a given initial value of the Korteweg-de Vries(KdV)equation.By leveraging the analytical relationship between Asech^(2)(x)initial values and the number of solitons,the authors train a Convolutional Neural Network(CNN)that can accurately identify the soliton count from spatio-temporal data.The trained neural network is capable of predicting the number of solitons with other given initial values without any additional assistance.Through extensive calculations,the authors demonstrate the effectiveness and high performance of the proposed method.

关键词： Convolutional neural network deep learning method KdV equation soliton

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Ultrafast micro/nano-manufacturing of metastable materials for energy

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National Science Review 2024年第4期11卷 283-298页

作者： Xiaoya cui Yanchang Liu Yanan Chen School of Materials Science and Engineering Key Laboratory of Advanced Ceramics and Machining Technology(Ministry of Education) and Tianjin Key Laboratory of Composite and Functional MaterialsTianjin University Ministry of Education Key Laboratory of Protein Sciences School of Life SciencesTsinghua University

The structural engineering of metastable nanomaterials with abundant defects has attracted much attention in energy-related fields. The high-temperature shock(HTS) technique, as a rapidly developing and advanced synthesis strategy, offers significant potential for the rational design and fabrication of high-quality nanocatalysts in an ultrafast, scalable, controllable and eco-friendly way. In this review, we provide an overview of various metastable micro-and nanomaterials synthesized via HTS, including single metallic and bimetallic nanostructures, high entropy alloys, metal compounds(e.g. metal oxides) and carbon nanomaterials. Note that HTS provides a new research dimension for nanostructures, i.e. kinetic modulation. Furthermore, we summarize the application of HTS—as supporting films for transmission electron microscopy grids—in the structural engineering of 2D materials, which is vital for the direct imaging of metastable materials. Finally, we discuss the potential future applications of high-throughput and liquid-phase HTS strategies for non-equilibrium micro/nano-manufacturing beyond energy-related fields.It is believed that this emerging research field will bring new opportunities to the development of nanoscience and nanotechnology in both fundamental and practical aspects.

关键词： high-temperature shock technique defect engineering metastable phase kinetic modulation non-equilibrium micro/nano-manufacturing

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Enhancing water-dissociation kinetics and optimizing intermediates adsorption free energy of cobalt phosphide via high-valence Zr incorporating for alkaline water electrolysis

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能源化学:英文版 2023年第8期83卷 119-127,I0005页

作者： Huafeng Fan Dongxu Jiao Jinchang Fan Dewen Wang Bilal Zaman Wei Zhang Lei Zhang Weitao Zheng xiaoqiang cui State Key Laboratory of Automotive Simulation and Control School of Materials Science and EngineeringKey Laboratory of Automobile Materials of MOEJilin Provincial International Cooperation Key Laboratory of High-Efficiency Clean Energy MaterialsElectron Microscopy CenterJilin UniversityChangchun 130012JilinChina College of Chemistry Jilin UniversityChangchun 130012JilinChina

Developing high-efficiency electrocatalysts for hydrogen evolution reaction(HER) and oxygen evolution reaction(OER) is required to enhance the sluggish kinetics of water dissociation and optimize the adsorption free energy of reaction intermediates.Herein,we tackle this challenge by incorporating high-valence Zr into CoP(ZrxCo_(1-x)P),which significantly accelerates the elementary steps of water electrolysis.Theoretical calculations indicate that the appropriate Zr incorporation effectively expedites the sluggish H2O dissociation kinetics and optimizes the adsorption energy of reaction intermediates for boosting the alkaline water electrolysis.These are confirmed by the experimental results of Zr_(0.06)Co_(0.94)P catalyst that delivers exceptional electrochemical activity.The overpotentials at the current density of 10 mA cm^(-2)(j10) are only 62(HER) and 240 mV(OER) in alkaline media.Furthermore,the Zr_(0.06)Co_(0.94)P/CC‖Zr_(0.06)Co_(0.94)P/CC system exhibits superior overall water splitting activity(1.53 V/j10),surpassing most of the reported bifunctional catalysts.This high-valence Zr incorporation and material design methods explore new avenues for realizing high-performance non-noble metal electrocatalysts.

关键词： DFT simulation Water electrolysis Cobalt phosphide High-valence Zr

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Multi-Sensor Fusion Adaptive Estimation for Nonlinear Under-observed System with Multiplicative Noise

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Chinese Journal of Electronics 2024年第1期33卷 282-292页

作者： Yongpeng cui Xiaojun SUN School of Electronic Engineering Heilongjiang University Key Laboratory of Information Fusion Estimation and Detection

The adaptive fusion estimation problem was studied for the multi-sensor nonlinear under-observed systems with multiplicative noise. A one-step predictor with state update equations was designed for the virtual state with virtual noise first of all. An extended incremental Kalman filter(EIKF) was then proposed for the nonlinear under-observed systems. Furthermore, an adaptive filtering method was given for optimization. The fusion adaptive incremental Kalman filter weighted by scalar was finally proposed. The comparison analysis was made to verify the optimization of the state estimation using adaptive filtering method in the filtering process.

关键词： Information fusion Multiplicative noise Under-observed systems Adaptive filtering Incremental filtering

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