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Probing the electric double layer structure at nitrogen-doped graphite electrodes by constant-potential molecular dynamics simulations

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Journal of Energy Chemistry 2024年第6期93卷 299-305,I0008页

作者： Legeng Yu Nan Yao Yu-Chen Gao Zhong-Heng Fu Bo Jiang Ruiping Li Cheng Tang Xiang Chen Tsinghua Center for Green Chemical Engineering Electrification(CCEE) Department of Chemical EngineeringTsinghua UniversityBeijing 100084China Beijing Advanced Innovation Center for Materials Genome Engineering Institute for Advanced Materials and TechnologyUniversity of Science and Technology BeijingBeijing 100083China National Materials Corrosion and Protection Data Center University of Science and Technology BeijingBeijing 100083China Ordos Carbon Neutral Research and Application Co. Ltd.Ordos 017010Inner Mongoli1China Institute for Carbon Neutrality Tsinghua UniversityBeijing 100084China Center for Next-Generation Energy Materials and School of Chemical Engineering Sungkyunkwan University2066 Seobu-roJangan-guSuwon-siGyeonggi-do 16419Republic of Korea

electric double layer(EDL)is a critical topic in electrochemistry and largely determines the working performance of lithium ***,atomic insights into the EDL structures on heteroatom-modified graphite anodes and EDL evolution with electrode potential are very ***,a constant-potential molecular dynamics(CPMD)method is proposed to probe the EDL structure under working conditions,taking N-doped graphite electrodes and carbonate electrolytes as an *** interface model was developed,incorporating the electrode potential and atom *** a result,an insightful atomic scenario for the EDL structure under varied electrode potentials has been established,which unveils the important role of doping sites in regulating both the EDL structures and the following electrochemical reactions at the atomic ***,the negatively charged N atoms repel the anions and adsorb Li~+at high and low potentials,*** preferential adsorption suggests that Ndoped graphite can promote Li~+desolvation and regulate the location of Li~+*** CPMD method not only unveils the mysterious function of N-doping from the viewpoint of EDL at the atomic level but also applies to probe the interfacial structure on other complicated electrodes.

关键词： Lithium batteries Graphite N-doping electric double layer Molecular dynamics Constant potential method Electrode potential

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Structure Regulation of electric double layer via Hydrogen Bonding Effect to Realize High-Stability Lithium-Metal Batteries

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Energy & Environmental Materials 2024年第3期7卷 72-83页

作者： Sheng Liu Chaozhu Shu Yu Yan Dayue Du Longfei Ren Ting Zeng Xiaojuan Wen Haoyang Xu Xinxiang Wang Guilei Tian Ying Zeng College of Materials and Chemistry&Chemical Engineering Chengdu University of Technology1#DongsanluErxianqiaoChengdu 610059China Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaChengdu 611731China State Key Laboratory of Polymer Materials Engineering Polymer Research InstituteSichuan UniversityChengdu 610065China

The interfacial chemistry of solid electrolyte interphases(SEI)on lithium(Li)electrode is directly determined by the structural chemistry of the electric double layer(EDL)at the ***,a strategy for regulating the structural chemistry of EDL via the introduction of intermolecular hydrogen bonds has been proposed(p-hydroxybenzoic acid(pHA)is selected as proof-of-concept).According to the molecular dynamics(MD)simulation and density functional theory(DFT)calculation results,the existence of hydrogen bonds realizes the anion structural rearrangement in the EDL,reduces the lowest unoccupied molecular orbital(LUMO)energy level of anions in the EDL,and the number of free solvent molecules,which promotes the formation of inorganic species-enriched SEI and eventually achieves the dendrite-free Li *** on this strategy,Li‖Cu cells can stably run over 185 cycles with an accumulated active Li loss of only 2.27 mAh cm^(-2),and the long-term cycle stability of Li‖Li cells is increased to 1200 *** addition,the full cell pairing with the commercial LiFePO_(4)(LFP)cathodes exhibits stable cycling performance at 1C,with a capacity retention close to 90%after 200 cycles.

关键词： electric double layer electrolyte additives intermolecular hydrogen bonds Li metal batteries p-Hydroxybenzoic acid

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Molecular dynamics for the charging behavior of nanostructured electric double layer capacitors containing room temperature ionic liquids

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Nano Research 2015年第3期8卷 931-940页

作者： Xian Kong Diannan Lu Zheng Liu Jianzhong Wu Department of Chemical and Environmental Engineering University of California Riverside CA 9252 I USA Department of Chemical Engineering Tsinghua University Beijing 100084 China

The charging kinetics of electric double layers （EDLs） is closely related to the performance of a wide variety of nanostructured devices including supercapacitors, electro-actuators, and electrolyte-gated transistors. While room temperature ionic liquids （RTIL） are often used as the charge carrier in these new applications, the theoretical analyses are mostly based on conventional electrokinetic theories suitable for macroscopic electrochemical phenomena in aqueous solutions. In this work, we study the charging behavior of RTIL-EDLs using a coarse-grained molecular model and constant-potential molecular dynamics （MD） simulations. In stark contrast to the predictions of conventional theories, the MD results show oscillatory variations of ionic distributions and electrochemical properties in response to the separation between electrodes. The rate of EDL charging exhibits non-monotonic behavior revealing strong electrostatic correlations in RTIL under confinement.

关键词： electric double layer room temperature ionicliquids nanostructured capacitor charging dynamics

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RESISTANCE EFFECT OF electric double layer ON LIQUID FLOW IN MICROCHANNEL

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Applied Mathematics and Mechanics(English Edition) 2006年第10期27卷 1391-1398页

作者：龚磊吴健康 Wuhan National Laboratory for Optoelectronics Department of MechanicsHuazhong University of Science and TechnologyWuhan 430074P.R.China

Poisson-Boltzmann equation for EDL （electric double layer） and Navier- Stokes equation for liquid flows were numerically solved to investigate resistance effect of electric double layer on liquid flow in microchannel. The dimension analysis indicates that the resistance effect of electric double layer can be estimated by an electric resistance number, which is proportional to the square of the liquid dielectric constant and the solid surface zeta potential, and inverse-proportional to the liquid dynamic viscosity, electric conductivity and the square of the channel width. An ＂electric current density balancing＂（ECDB） condition was proposed to evaluate the flow-induced streaming potential, instead of conventional ＂electric current balancing＂（ECB） condition which may induce spurious local backflow in neighborhood of the solid wall of the microchannel. The numerical results of the flow rate loss ratio and velocity profile are also given to demonstrate the resistance effect of electric double layer in microchannel.

关键词： microchannel electric double layer electric resistance number

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Influence of electric double layer on Lubrication

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Journal of Wuhan University of Technology(Materials Science) 2004年第B10期19卷 66-68页

作者：白少先 South China University of Technology

A mathematical model of lubrication with the electric double layer (EDL) was put forward in order to study the influence of *** lubrication tests with a composite sliding block and a disk were carried out with oleic acid used as an additive to strengthen *** streaming potential and friction force were measured. The experimental results show that the EDL has an apparent effect on the frictional force, which increases the ability of forming lubrication film.

关键词： electric double layer streaming potential electro-viscosity

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Curvature effects on electric-double-layer capacitance

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Chinese Journal of Chemical Engineering 2021年第3期34卷 145-152页

作者： Jie Yang Alejandro Gallegos Cheng Lian Shengwei Deng Honglai Liu Jianzhong Wu State Key Laboratory of Chemical Engineering and School of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China Department of Chemical and Environmental Engineering University of CaliforniaRiversideCA 92521USA College of Chemical Engineering Zhejiang University of TechnologyHangzhou 310014China

Understanding the microscopic structure and thermodynamic properties of electrode/electrolyte interfaces is central to the rational design of electric-double-layer capacitors(EDLCs).Whereas practical applications often entail electrodes with complicated pore structures,theoretical studies are mostly restricted to EDLCs of simple geometry such as planar or slit pores ignoring the curvature effects of the electrode *** gaps exist regarding the EDLC performance and the interfacial *** the classical density functional theory(CDFT)is used to study the capacitance and interfacial behavior of spherical electric double layers within a coarse-grained *** capacitive performance is associated with electrode curvature,surface potential,and electrolyte concentration and can be correlated with a regression-tree(RT)*** combination of CDFT with machine-learning methods provides a promising quantitative framework useful for the computational screening of porous electrodes and novel electrolytes.

关键词： electric double layer Electrodes/electrolyte interface Curvature effects Classical density functional theory Machine learning

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A semi-analytical solution for electric double layers near an elliptical cylinder

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Acta Mechanica Sinica 2018年第1期34卷 62-67页

作者： Xiaoyun Dai Zhenghua Qian Jiashi Yang State Key Laboratory of Mechanics and Control of Mechanical Structures/College of Aerospace Engineering Nanjing University of Aeronautics and Astronautics Department of Mechanical and Materials Engineering University of Nebraska-Lincoln

A theoretical analysis on the electric double layer formed near the surface of an infinite cylinder with an elliptical cross section and a prescribed electric potential in an ionic conductor was performed using the linearized Gouy–Chapman theory. A semi-analytical solution in terms of the Mathieu functions was obtained. The distributions of the electric potential, cations, anions, and electric field were calculated. The effects of various physical and geometric parameters were examined. The fields vary rapidly near the elliptical boundary and are nearly uniform at far field. electric field concentrations were found at the ends of the semi-major and semi-minor axes of the ellipse. These concentrations are sensitive to the physical and geometric parameters.

关键词： Elliptical cylinder electric double layer Semi-analytical solution electric field concentration

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Molecular Understanding of Heat Transfer in Ionic-Liquid-based electric double layers

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Journal of Thermal Science 2023年第1期32卷 192-205页

作者： ZENG Ziya ZENG Liang WANG Ruzhu FENG Guang Institute of Refrigeration and Cryogenics Shanghai Jiao Tong UniversityShanghai 200240China State Key Laboratory of Coal Combustion School of Energy and Power EngineeringHuazhong University of Science and TechnologyWuhan 430074China

electric double layer capacitors(EDLCs)as promising electrical energy storage devices are faced with thermal management issues,which concern the performance and lifetime of the *** transfer at the solid-liquid interface has a crucial impact on the thermal management of *** this work,the interfacial thermal resistance(Kapitza resistance)of the interface between ionic liquid(IL)and graphite electrode is determined,and the heat transfer resistance in the uncharged/charged system with different temperatures is investigated via molecular dynamics *** is found that Kapitza resistance near the negative-charged interface decreases by 23%compared to that in the uncharged system,while the temperature effect on Kapitza resistance is little in our *** unique ion layer structure of ILs formed at the interface may influence the thermal transport *** are performed to investigate the effects of surface charge and working temperature on the heat transfer resistance of interfacial ILs from three aspects:ionic spacing,inter-ion interaction,and heat *** the influence of surface charge,ionic spacing in the electric double layer is found to decrease while the inter-ion interaction and heat capacity increase,leading to the reduction in thermal resistance of interfacial ***,rising temperature has small effects on the three thermal properties,with a slight tendency to increase the thermal resistance of ILs.

关键词： supercapacitor solid-liquid interface electric double layer thermal resistance molecular dynamics simulation

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Electroosmotic flow of Eyring fluid in slit microchannel with slip boundary condition

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Applied Mathematics and Mechanics(English Edition) 2014年第6期35卷 689-696页

作者：谭臻齐海涛蒋晓云 School of Mathematics Shandong University School of Mathematics and Statistics Shandong University

In consideration of the electroosmotic flow in a slit microchannel, the con-stitutive relationship of the Eyring fluid model is utilized. Navier＇s slip condition is used as the boundary condition. The governing equations are solved analytically, yielding the velocity distribution. The approximate expressions of the velocity distribution are also given and discussed. Furthermore, the effects of the dimensionless parameters, the electrokinetic parameter, and the slip length on the flow are studied numerically, and appropriate conclusions are drawn.

关键词： microfluidics electroosmotic flow electric double layer Eyring fluid model,slip boundary

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A study on ionic gated MoS2 phototransistors

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Science China(Information Sciences) 2019年第12期62卷 133-140页

作者： Binmin WU Xudong WANG Hongwei TANG Tie LIN Hong SHEN Weida HU Xiangjian MENG Wenzhong BAO Jianlu WANG Junhao CHU School of Physical Science and Technology Shanghai Tech University State Key Laboratory of Infrared Physics Shanghai Institute of Technical PhysicsChinese Academy of Sciences University of Chinese Academy of Sciences State Key Laboratory of ASIC and System School of Microelectronics Fudan University

Molybdenum disulfide（MoS2） holds great promise in the future applications of nanoelectronics and optoelectronic devices. Exploring those interesting physical properties of MoS2using a strong electric field provided by electrolyte-gel is a robust approach. Here, we fabricate an Mo S2 phototransistor gated by electrolyte-gel which is located on a fused silica substrate. Under the modulation of electrolyte-gel, the Schottky barrier between MoS2and source/drain electrodes can be widely regulated from 11 to 179 me V. The MoS2phototransistor exhibits excellent responsivity of 2.68 × 10～4 A/W and detectivity of 9.6 × 1010 Jones under visible incident light at negative gate voltage modulation. We attribute the optoelectronic performance enhancement to the Schottky barrier modulation of electrolyte-gel gating. It makes the device suitable for applications in high-sensitive photodetectors.

关键词： MoS2 phototransistor electrolyte-gel gating Schottky barrier electric double layer two-dimensional materials

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