Author: Yong-joo RheePublisher:
ISBN:
Category :
Languages : en
Pages : 250
Book Description
Structure and Dynamics of Electrode-aqueous-electrolyte Interface
Author: Yong-joo RheeMolecular Dynamics Computer Simulations of Charged Metal Electrode- Aqueous Electrolyte Interfaces
Author: Publisher:
ISBN:
Category :
Languages : en
Pages : 30
Book Description
When two different substances are joined, material flows across the interface (sometimes imperceptibly almost) until the chemical potentials of the component species are equalized. When the substances are solid or liquid and some of the chemical species are charged, then the interface develops a net electrical polarization due to the formation of an electric double layer. The main goal of this program of study is to give a molecular basis for understanding the structure and dynamics of electrical double layers at charged metal-aqueous electrolyte interface. The aim is to unify current separate descriptions of surface adsorption and solution behavior and, ultimately, to include a detailed treatment of the surface crystalography and electronic properties of the metal.
First Principles Modeling of the Metal-electrolyte Interface
Author: Publisher:
ISBN:
Category :
Languages : en
Pages : 2
Book Description
The research objective of this proposal is the computational modeling of the metal-electrolyte interface purely from first principles. The accurate calculation of the electrostatic potential at electrically biased metal-electrolyte interfaces is a current challenge for periodic "ab-initio" simulations. It is also an essential requisite for predicting the correspondence between the macroscopic voltage and the microscopic interfacial charge distribution in electrochemical fuel cells. This interfacial charge distribution is the result of the chemical bonding between solute and metal atoms, and therefore cannot be accurately calculated with the use of semi-empirical classical force fields. The project aims to study in detail the structure and dynamics of aqueous electrolytes at metallic interfaces taking into account the effect of the electrode potential. Another side of the project is to produce an accurate method to simulate the water/metal interface. While both experimental and theoretical surface scientists have made a lot of progress on the understanding and characterization of both atomistic structures and reactions at the solid/vacuum interface, the theoretical description of electrochemical interfaces is still lacking behind. A reason for this is that a complete and accurate first principles description of both the liquid and the metal interfaces is still computationally too expensive and complex, since their characteristics are governed by the explicit atomic and electronic structure built at the interface as a response to environmental conditions. This project will characterize in detail how different theoretical levels of modeling describer the metal/water interface. In particular the role of van der Waals interactions will be carefully analyzed and prescriptions to perform accurate simulations will be produced.
Graphene–Electrolyte Interfaces
Author: Hualin ZhanPublisher: CRC Press
ISBN: 1000066789
Category : Technology & Engineering
Languages : en
Pages : 156
Book Description
Graphene–electrolyte systems are commonly found in cutting-edge research on electrochemistry, biotechnology, nanoelectronics, energy storage, materials engineering, and chemical engineering. The electrons in graphene intimately interact with ions from an electrolyte at the graphene–electrolyte interface, where the electrical or chemical properties of both graphene and electrolyte could be affected. The electronic behavior therefore determines the performance of applications in both Faradaic and non-Faradaic processes, which require intensive studies. This book systematically integrates the electronic theory and experimental techniques for both graphene and electrolytes. The theoretical sections detail the classical and quantum description of electron transport in graphene and the modern models for charges in electrolytes. The experimental sections compile common techniques for graphene growth/characterization and electrochemistry. Based on this knowledge, the final chapter reviews a few applications of graphene–electrolyte systems in biosensing, neural recording, and enhanced electronic devices, in order to inspire future developments. This multidisciplinary book is ideal for a wide audience, including physicists, chemists, biologists, electrical engineers, materials engineers, and chemical engineers.
Electrolytes for Lithium and Lithium-Ion Batteries
Author: T. Richard JowPublisher: Springer
ISBN: 1493903020
Category : Technology & Engineering
Languages : en
Pages : 488
Book Description
Electrolytes for Lithium and Lithium-ion Batteries provides a comprehensive overview of the scientific understanding and technological development of electrolyte materials in the last several years. This book covers key electrolytes such as LiPF6 salt in mixed-carbonate solvents with additives for the state-of-the-art Li-ion batteries as well as new electrolyte materials developed recently that lay the foundation for future advances. This book also reviews the characterization of electrolyte materials for their transport properties, structures, phase relationships, stabilities, and impurities. The book discusses in-depth the electrode-electrolyte interactions and interphasial chemistries that are key for the successful use of the electrolyte in practical devices. The Quantum Mechanical and Molecular Dynamical calculations that has proved to be so powerful in understanding and predicating behavior and properties of materials is also reviewed in this book. Electrolytes for Lithium and Lithium-ion Batteries is ideal for electrochemists, engineers, researchers interested in energy science and technology, material scientists, and physicists working on energy.
Theoretical and Computational Approaches to Interface Phenomena
Author: J.T. GolabPublisher: Springer Science & Business Media
ISBN: 148991319X
Category : Science
Languages : en
Pages : 249
Book Description
Many chemical processes that are important to society take place at boundaries between phases. Understanding these processes is critical in order for them to be subject to human control. The building of theoretical or computational models of them puts them into a theoretical framework in terms of which the behavior of the system can be understood on a detailed level. Theoretical and computational models are often capable of giving descriptions of interfacial phenomena that are more detailed, on a molecular level, than can be obtained through experimental observation. Advances in computer hardware have also made possible the treatment of larger and chemically more interesting systems. The study of interfacial phenomena is a multi-disciplinary endeavor which requires collaboration and communication among researchers in different fields and across different types of institutions. Because there are many important problems in this field much effort is being expended to understand these processes by industrial laboratories as well as by groups at universities. Our conference titled "Theoretical and Computational Approaches to Interface Phenomena" held at South Dakota State University, August 2-4, 1993 brought together over thirty scientists from industry and academia and three countries in the western hemisphere to discuss the modeling of interfacial phenomena.
The Structure of the Oxide/aqueous Electrolyte Interface
Author: David Edwin YatesPublisher:
ISBN:
Category : Electrolytes
Languages : en
Pages : 492
Book Description
Electronic and Atomic Structure and Dynamics of Electrode Electrolyte Interfaces by Computer Simulation
Author: Sean Michael WalbranPublisher:
ISBN:
Category :
Languages : en
Pages : 190
Book Description
Proceedings of the Symposium on Microscopic Models of Electrode- Electrolyte Interfaces
Author: Electrochemical Society. Corrosion DivisionPublisher: The Electrochemical Society
ISBN: 9781566770521
Category : Science
Languages : en
Pages : 362
Book Description
Microscopically Detailed Joint Density-Functional Theory for the Electrode-Electrolyte Interface
Author: Kendra Leigh Letchworth WeaverPublisher:
ISBN:
Category :
Languages : en
Pages : 304
Book Description
Understanding the complex and inherently multi-scale interface between a charged electrode surface and a fluid electrolyte would inform design of more efficient and less costly electrochemical energy storage and conversion devices. Joint density-functional theory (JDFT) is an, in principle, exact theoretical framework which bridges the relevant length-scales by joining a fully ab initio description of the electrode with a highly efficient, yet atomically detailed classical DFT description of the liquid electrolyte structure. First, we introduce a universal approximate functional to couple any quantum- mechanical solute system with a classical DFT for any liquid and present classical density- functionals for both aqueous and non-aqueous fluids. This universal coupling functional predicts solvation energies of neutral molecules to within near-chemical accuracy of 1.5 kcal/mol and captures the qualitative and quantitative features of fluid correlation functions. We go on to explore the suitability of JDFT to describe electrochemical systems, reviewing the physics of the underlying fundamental electrochemical concepts and identifying the mapping between commonly measured electrochemical observables and microscopically computable quantities. We then introduce a simple, computationally efficient approximate functional which we find to be quite successful in capturing a priori basic electrochemical phenomena, includ- ing the capacitive Stern and diffusive Gouy-Chapman regions in the electrochemical double layer and potentials of zero charge for a series of metals. We also show that we are able to place our ab initio results directly on the scale associated with the Standard Hydrogen Electrode (SHE). Leveraging the above theoretical innovations, we then predict the voltagedependent structure and energetics of solvated ions at the interface between metal electrodes and an aqueous electrolyte, elucidating the origin of the nonlinear capacitance observed in electrochemical measurements. Finally, we discuss how JDFT calculations can determine the surface structure of a trained SrTiO3 surface under operating conditions for water-splitting and explore why this structure is correlated with higher activity than an untrained surface. We predict the specular X-ray crystal truncation rods for SrTiO3, finding excellent agreement with experimental measurements from the Cornell High Energy Synchrotron Source (CHESS).