Introduction to Computational Electrochemistry

Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage
Erscheinungsjahr 2027
ISBN: 978-0-443-45643-5
Verlag: Elsevier Science

Buch, Englisch, 592 Seiten, Format (B × H): 191 mm x 235 mm

Introduction to Computational Electrochemistry: Modelling Methods and Applications in Interfacial Phenomena, Electrocatalysis, and Energy Storage addresses the various methodologies and intricate processes involved in electrochemical energy interconversion. Recent advancements in incorporating both the electronic responses of electrodes and the molecular dynamic responses of electrolytes are highlighted, thus enabling a deeper understanding of the physicochemical processes occurring at electrode-electrolyte interfaces. The book also introduces applications of modern computational chemistry to various electrochemical systems, including electrocatalytic systems for efficient energy conversion and energy storage systems such as batteries and supercapacitors. Emphasis is placed on state-of-the-art multiscale approaches for the advanced simulation of electrochemical interfaces.

By presenting case studies that illustrate underlying mechanisms, explaining experimental observations, and guiding the design of improved systems, the book shows how computational electrochemistry increasingly interplays with experiments in the field of electrochemistry. This book aims to help pave the way for near-future developments that will unravel the atomic details of electrochemical interfaces and foster the growth of non-conventional methodological approaches.

Autoren/Hrsg.

Kim, Hyungjun

Ringe, Stefan

Chen, Leanne D.

Fachgebiete

• Technische Wissenschaften Energietechnik | Elektrotechnik Energietechnik & Elektrotechnik
• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Verfahrenstechnik, Chemieingenieurwesen
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
• Naturwissenschaften Chemie Physikalische Chemie

Inhaltsverzeichnis

Part I: Fundamentals in Computational Electrochemistry

Editor Prologue: Overview of Current Developments and Challenges in Methods and Models

Section A: Quantum Chemical Modeling of Electrochemical Interfaces

1. Electrochemical Potential and Its Representation in Quantum Chemical Modeling

2. Electrochemical Capacitance and Its Representation in Quantum Chemical Modeling

Section B: Surrogate Atomistic Models of Electrochemical Interfaces

3. Electric Double Layer Structure, Capacitance, and Phase Transitions from Hybrid Quantum-Classical Simulations

4. Electric Double Layer: From Quantum Chemical to Classical Depictions

5. Machine-Learning for Next-Generation Computational Electrochemistry

6. The Importance of Potentiostats for Correctly Replicating Electrochemical Conditions

Section C: Continuum Modeling of Electrochemical Interfaces

7. Next-Generation Continuum Solvation Models for Modeling Electrochemical Interfaces

8. Mastering the Use of Continuum Solvation Methods for Modeling Electrochemistry

9. Hybrid Density-Functional Theoretical Models of Electric Double Layers

Section D: Kinetic and Multi-Scale Modeling of Electrochemical Processes

10. Theoretical Foundations Behind First-Principles Electrochemical Barriers

11. Multi-Scale Modeling for Electrochemical Energy Conversion

Part II: Computational Electrocatalysis

Editor Prologue: Advances in Electrocatalysis Driven by Computational Simulations

Section A: Electrocatalyst Design in the Static Equilibrium Limit

12. Computational Design of Catalysts for Oxygen Evolution Reaction

13. Microenvironment Effects in Catalysis

14. A Systematic Approach for Modelling Disordered Surfaces

15. Nanomaterials and Active Site Engineering for Electrocatalysis

16. Toward Data-and Mechanistic-Driven Volcano Plots in Electrocatalysis

17. Towards a Computational Hydrogen Electrode 2.0: References in Electrochemistry

Section B: Insights into Electrocatalysis from Ab Initio Molecular Dynamics

18. Insights into Electrochemical CO2 Reduction from Ab Initio Molecular Dynamics

19. Insights into Oxygen Reduction Reaction Kinetics from Ab Initio Molecular Dynamics

Section C: First Principles-Driven Kinetic and Multi-Scale Modeling of Electrocatalytic Processes

20. Nonadiabatic Proton-Coupled Electron Transfer at Surfaces

21. Towards Affordable First-Principles Electrochemical Barriers

22. Deciphering Electrocatalytic Processes from First-Principles, Continuum Modeling, and Multi-Scale Simulations

Part III: Computational Modeling of Energy Storage

Editor Prologue: Next Generation Energy Storage Systems Enabled by Computational Modeling

Section A: Energy Storage Modeling in the Static Equilibrium Limit

23. First-Principles Insights into Energy Storage of MXenes

24. Combining Theory and Experiments for Insights into Lithium-Ion Batteries

Section B: Dynamics and Kinetics of Energy Storage Systems

25. Computational Design of Battery Electrolytes

26. Ion and Electron Transport in Electrochemical Energy Storage Devices and Materials

27. Hybrid Quantum-Classical Simulations of MOF Capacitors

Section C: Data-Driven Energy Storage System Design

28. Applying Machine Learning Methods to Electrode Materials for Li-Ion Batteries

29. Machine Learning and Multiscale Modelling in Materials Design

30. A Data-Driven Approach to Materials Design and Discovery

Part IV: Summary and Perspectives

31. Conclusion

Über Autor(innen)

Ringe, Stefan
Stefan Ringe is an Associate Professor at the Department of Chemistry, Korea University, Republic of Korea. He obtained his Ph.D. in Theoretical Chemistry from the Technical University of Munich in 2017. After Postdoctoral research stays at Stanford University, USA and KAIST, he became an Assistant Professor at DGIST (Daegu, Rep. of Korea), from where he transferred to Korea University in 2022. His research interest focusses on computational electrochemistry in all its challenges, from the simulation and optimization of materials, electrolytes and their interfaces to multi-scale modelling of realistic devices. He is an author of more than 40 peer-reviewed journal papers with his milestone papers focussing on electrochemical CO2 reduction.

Chen, Leanne D.
Leanne D. Chen is an Associate Professor at the University of Guelph, Canada. She received her PhD from Stanford University in 2017, took up a two-year postdoctoral position at Caltech until 2019, then started her independent career in 2020. She currently leads a creative and collaborative group with a common goal of using quantum chemistry methods to gain fundamental insight and reduce our reliance on fossil fuels for energy applications. As an early-career researcher, she has secured more than half a million CAD in funding and has given 39 invited talks around the world. Her contributions to the field of computational electrocatalysis are evidenced by a series of contributions in high-impact venues including Journal of the American Chemical Society, ACS Catalysis, and Nature Communications, with a total of 38 publications.

Kim, Hyungjun
Hyungjun Kim is a Professor at the Department Chemistry, Korean Advanced Institute of Science and Technology (KAIST), Republic of Korea. He obtained his Ph.D. in Chemistry in 2009 from Caltech. After three and a half years in a senior researcher position at KAIST, he started his faculty position at KAIST in 2013. He is an author of more than 220 peer-reviewed journal papers, and now also a junior member of the Korean Academy of Science and Technology. His main research interest is in developing new computational methods for material simulations and electrochemical interfaces.