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Quantifying the solid electrolyte interphase stress induced capacity fading of lithium-ion batteries via a multiscale mechanical-electrochemical coupling model

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Science China Technological Sciences 2024年第10期67卷 3168-3181页

作者： HE YaoLong XU Peng JIANG DengFeng HU HongJiu LI DaWei SHI SiQi Shanghai Institute of Applied Mathematics and Mechanics School of Mechanics and Engineering ScienceShanghai University Shanghai Key Laboratory of Mechanics in Energy Engineering Shanghai University Shanghai Frontier Science Center of Mechanoinformatics Shanghai University School of Mechanical Engineering University of Shanghai for Science and Technology School of Materials Science and Engineering Shanghai University Materials Genome Institute Shanghai University

The solid electrolyte interphase（SEI） is widely recognized as a critical factor leading to the capacity fading of lithium-ion batteries（LIBs）. Although SEI stress-related mechanical failure caused by the expansion or contraction of active materials upon cycles is well documented, previously reported SEI components and overpotential varying phenomena due to SEI stress and their effects on the electrochemical performance are poorly understood. Here, we establish a quantitative correlation between capacity fading and the SEI stress by considering its effects on side reactions, especially SEI component evolution, in a multiscale mechanical-electrochemical coupling model. Furthermore, the capacity fading behaviors of two typical cells（Li[NiMnCo]O2as the cathode, and graphite and silicon as the anode, respectively） were adopted as numerical examples to demonstrate its potential utility and applications. Stress within the SEI was indeed found to play a predominant role in the capacity fading of the graphite and silicon anodes, resulting in 27% and 69% of the total capacity loss after 200 and 100 cycles at 1 C, respectively. This study provides valuable mechanical insights into the variations of SEI properties related to the capacity degradation and SEI optimization and design for LIBs.

关键词： solid electrolyte interphase capacity fading multiscale mechanical-electrochemical coupling stress analysis

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Adsorption behavior of CO2/H2S mixtures in calcite slit nanopores for CO2 storage:An insight from molecular perspective

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Petroleum Science 2024年第4期21卷 2444-2456页

作者： Cheng Qian Zhen-Hua Rui Yue-Liang Liu Kai Du Chen Liu Yang Zhao Xiao-Min Ma State Key Laboratory of Petroleum Resources and Engineering China University of Petroleum College of Petroleum Engineering China University of Petroleum College of Carbon Neutrality Future Technology China University of Petroleum College of Petroleum China University of Petroleum-Beijing at Karamay College of Mining Engineering Taiyuan University of Technology

It is acknowledged that injecting CO2into oil reservoirs and saline aquifers for storage is a practical and affordable method for *** CO2produced from industrial exhaust contains impurity gases such as H2S that might impact CO2sequestration due to competitive *** study makes a commendable effort to explore the adsorption behavior of CO2/H2S mixtures in calcite slit *** Canonical Monte Carlo（GCMC） simulation is employed to reveal the adsorption of CO2,H2S as well as their binary mixtures in calcite *** show that the increase in pressure and temperature can promote and inhibit the adsorption capacity of CO2and H2S in calcite nanopores,***2exhibits stronger adsorption on calcite surface than *** energy plays the dominating role in the adsorption *** energy accounts for 97.11% of the CO2-calcite interaction energy and 56.33% of the H2S-calcite interaction energy at 10 MPa and 323.15 *** presence of H2S inhibits the CO2adsorption in calcite nanopores due to competitive adsorption,and a higher mole fraction of H2S leads to less *** quantity of CO2adsorbed is lessened by approximately 33% when the mole fraction of H2S reaches ***2molecules preferentially occupy the regions near the po re wall and H2S molecules tend to reside at the center of nanopore even when the molar ratio of CO2is low,indicating that CO2has an adsorption priority on the calcite surface over *** addition,moisture can weaken the adsorption of both CO2and H2S,while CO2is more *** interestingly,we find that pure CO2is more suitable to be sequestrated in the shallower formations,i.e.,500-1500 m,whereas CO2with H2S impurity should be settled in the deeper reservoirs.

关键词： Adsorption behavior CO 2 /H 2 S binary mixtures Molecular perspective Calcite slit nanopores CO 2 sequestration

Multi-objective global optimization approach predicted quasi-layered ternary TiOS crystals with promising photocatalytic properties

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Chinese Physics B 2024年第8期33卷 447-454页

作者：向依婕高思妍王春雷方海平段香梅郑益峰张越宇 Shanghai Institute of Applied Physics Chinese Academy of Sciences university of Chinese Academy of Sciences School of Materials Science and Engineering East China University of Science and Technology College of Science Shanghai University School of Physics East China University of Science and Technology School of Physical Science and Technology Ningbo University Wenzhou Institute University of Chinese Academy of Sciences (UCAS)

Titanium dioxide（TiO2） has attracted considerable research attentions for its promising applications in solar cells and photocatalytic ***,the intrinsic challenge lies in the relatively low energy conversion efficiency of TiO2,primarily attributed to the substantial band gaps（exceeding 3.0 eV） associated with its rutile and anatase *** multi-objective global optimization,we have identified two quasi-layered ternary Ti-O-S crystals,composed of titanium,oxygen,and *** calculations of formation energy,phonon dispersions,and thermal stability confirm the chemical,dynamical and thermal stability of these newly discovered *** the state-of-art hybrid density functional approach and many-body perturbation theory（quasiparticle GW approach and Bethe-Salpeter equation）,we calculate the optical properties of both the TiOS ***,both phases show favorable photocatalytic characteristics,featuring band gaps suitable for visible optical absorption and appropriate band alignments with water for effective charge carrier ***,ternary compound TiOS holds the potential for achieving high-efficiency photochemical conversion,showing our multi-objective global optimization provides a new approach for novel environmental and energy materials design with multicomponent compounds.

关键词： first principles calculations multi-objective global optimization photocatalysis

Triphenylphosphine-Assisted Exsolution Engineering on Ruddlesden-Popper Perovskites for Promoting Oxygen Evolution

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Energy & Environmental Materials 2024年第4期7卷 433-441页

作者： Juan Bai Jing Shang Jun Mei Dongchen Qi Ting Liao Ziqi Sun School of Chemistry and Physics Queensland University of Technology Centre for Materials Science Queensland University of Technology School of Materials Science and Engineering Shaanxi University of Science and Technology School of Mechanical Medical and Process Engineering Queensland University of Technology

Metal exsolution engineering has been regarded as a promising strategy for activating intrinsically inert perovskite oxide catalysts toward efficient oxygen evolution *** metal exsolution processes on perovskites are often achieved by using the reducing hydrogen gas; however,this is not effective for the relatively stable phase,such as Ruddlesden-Popper perovskite oxides.

关键词： exsolution oxygen evolution perovskite reconstruction Ruddlesden–Popper

High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys

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Journal of Magnesium and Alloys 2024年第4期12卷 1406-1418页

作者： Yaowei Wang Tian Xie Qingli Tang Mingxu Wang Tao Ying Hong Zhu Xiaoqin Zeng university of Michigan-Shanghai Jiao Tong university Joint Institute Shanghai Jiao Tong University200240ShanghaiChina State Key Laboratory of Metal Matrix Composites Shanghai Jiao Tong UniversityShanghai200240China

Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further *** this work,to avoid the time-consuming and laborious experiment trial,a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics,from both the thermodynamic and kinetic *** stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly ***,the hydrogen adsorption energies on the surfaces of these Mg intermetallics are calculated,and the corrosion exchange current density is further calculated by a hydrogen evolution reaction(HER)kinetic *** intermetallics,e.g.Y_(3)Mg,Y_(2)Mg and La_(5)Mg,are identified to be promising intermetallics which might effectively hinder the cathodic ***,machine learning(ML)models are developed to predict Mg intermetallics with proper hydrogen adsorption energy employing work function(W_(f))and weighted first ionization energy(WFIE).The generalization of the ML models is tested on five new binary Mg intermetallics with the average root mean square error(RMSE)of 0.11 *** study not only predicts some promising binary Mg intermetallics which may suppress the galvanic corrosion,but also provides a high-throughput screening strategy and ML models for the design of corrosion-resistant alloy,which can be extended to ternary Mg alloys or other alloy systems.

关键词： Mg intermetallics Corrosion property High-throughput Density functional theory Machine learning

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What can we learn from quality assurance badges in open-source software?

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Science China(Information Sciences) 2024年第4期67卷 146-163页

作者： Feng LI Yiling LOU Xin TAN Zhenpeng CHEN Jinhao DONG Yang LI Xuanzhi WANG Dan HAO Lu ZHANG MoE Key Lab of HCST School of Computer SciencePeking University Department of Computer Science Purdue University School of Computer Science & Engineering Beihang University(BUAA) Department of Computer Science University College London(UCL)

In the development of open-source software(OSS), many developers use badges to give an overview of the software and share some key features/metrics conveniently. Among various badges, quality assurance(QA) badges make up a large proportion and are the most prevalent because QA is of vital importance in software development, and ineffective QA may lead to anomalies or defects. In this paper, we focus on QA badges in open-source projects, which present quality assurance information directly and instantly,and aim to produce some interesting findings and provide practical implications. We collect and analyze 100000 projects written in popular programming languages from GitHub and conduct a comprehensive empirical study both inside and outside QA badges. Inside QA badges, we build a category classification for all QA badges based on the properties they focus on, which shows the types of QA badges developers use. Then,we analyze the frequency of the properties that QA badges focus on, and property combinations, too, which present their use status. We find that QA badges focus on various properties while developers give different preferences to different properties. The use status also differs between different programming languages. For example, projects written in C focus on Security to a great extent. Our findings also provide implications for developers and badge providers. Outside QA badges, we conduct a correlation analysis between QA badges and some software metrics that have potential relationships with code quality, contribution quality, and popularity. We find that QA badges have statistically significant correlations with various software metrics.

关键词： quality assurance badge open-source software code quality empirical study

Centered Waves for the Two-dimensional Pseudo-Steady van der Waals Gas Satisfied Maxwell's Law Around a Sharp Corner

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Chinese Annals of Mathematics,Series B 2024年第04期45卷 537-554页

作者： Shuangrong LI Wancheng SHENG Department of Mathematics Shanghai University Shanghai 200444 China Department of Mathematics Zhejiang University of Science and Technology Department of Mathematics Newtouch Center for Mathematics of Shanghai University Shanghai University

In this paper, the authors study the centered waves for the two-dimensional(2D for short) pseudo-steady supersonic flow with van der Waals gas satisfied Maxwell's law around a sharp corner. In view of the initial value of the specific volume and the properties of van der Waals gas, the centered waves at the sharp corner are constructed by classification. It is shown that the supersonic incoming flow turns the sharp corner by a centered simple wave or a centered simple wave with right-contact discontinuity or a composite wave(jump-fan, fan-jump or fan-jump-fan), or a combination of waves and constant state. Moreover, the critical angle of the sharp corner corresponding to the appearance of the vacuum phenomenon is obtained.

关键词： Centered simple wave Composite wave Two-dimensional Euler equations Van der Waals gas

Efficient optimization of electron transfer pathway by constructing phosphide/ceria interface boosts seawater hydrogen production

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Journal of Energy Chemistry 2024年第8期95卷 490-498,I0011页

作者： Yifan Zhao Lingfeng Yang Youyu Long Min Xi Anran Chen Hua Zhang School of Materials and Energy Yunnan UniversityKunming 650091YunnanChina Electron Microscopy Centre of Yunnan university Yunnan UniversityKunming 650091YunnanChina

Developing efficient and durable hydrogen evolution reaction(HER)electrocatalysts is one of the most important issues for the commercialization of seawater electrolysis,but it remains ***,we report a CeO_(2)-CoP nanoneedle array catalyst loaded on Ti mesh(CeO_(2)-CoP/TM)with workfunction-induced directional charge transport *** CeO_(2)-CoP/TM catalyst showed superior HER catalytic activity and stability,with over potentials of 41 and 60 mV to attain 10 mA cm^(-2),in 1 M KOH and 1 M KOH+seawater electrolyte,*** results and theoretical calculations reveal that the work function drives the charge transfer from CeO_(2)to CoP,which effectively balances the electronic density of CoP and CeO_(2),optimizes the d-band center,and accelerates the water activation kinetics,thus enhancing the HER *** solar-driven water electrolysis device displays a high and stable solar-to-hydrogen conversion efficiency of 19.6%.This study offers a work function-induced directional charge transport strategy to design efficient and durable catalysts for hydrogen production.

关键词： Work function Heterostructure Charge transport Seawater splitting Solar-to-hydrogen

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Accumulated-state-error-based event-triggered sampling scheme and its application to H∞ control of sampled-data systems

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Science China(Information Sciences) 2024年第6期67卷 328-341页

作者： Xian-Ming ZHANG Qing-Long HAN Bao-Lin ZHANG Xiaohua GE Dawei ZHANG School of Science Computingand Engineering TechnologiesSwinburne University of Technology College of Automation and Electronic Engineering Qingdao University of Science & Technology School of Mathematics Shandong University

This paper is concerned with event-triggered H∞control of sampled-data systems. Its novelties lie in three aspects:（i） A novel accumulated-state-error-based event-triggered scheme is introduced by comparing the integral of the state error from tk to t with the system state sampled at tk. This condition works well due to the fact that the so-called Zeno behaviour does not occur.（ii） A novel Lyapunov functional is constructed to establish a criterion to ensure some certain H∞performance of the closed-loop system. This Lyapunov functional is dependent on the integral of the state error involved in the event-triggered scheme.（iii） Under the event-triggered sampling scheme, suitable state-feedback controllers can be designed rather than be given a priori. Moreover, a self-triggered implementation of the proposed event-triggered sampling scheme is presented as well. Finally, a batch reactor model and an inverted pendulum system are given to demonstrate the effectiveness of the proposed method.

关键词： event-triggered sampling self-triggered implementation $H_\infty$ control looped-functional