Koctails - Kinetics of charge-transfer at liquid-solid interfaces: Basic mechanisms in electrochemical energy production and storage
Main funder
Funder's project number: 307853
Funds granted by main funder (€)
- 251 100,00
Funding program
Project timetable
Project start date: 01/09/2017
Project end date: 31/08/2020
Summary
Clean, abundant, and sustainable energy is undoubtedly one of the greatest challenges of the 21st century. To decrease our dependence on fossil fuels, renewable energy technologies must be adopted. Electrochemical technologies such as fuel cells, metal-air batteries, and photocatalytic water-splitting are at the fore-front of clean energy storage and production. To increase the performance and decrease the cost of these devices, new active materials are needed. Towards this, rational computational materials design has emerged as an important field. To improve general reliability and accuracy, novel and accurate computational methods based on quantum chemical methods will be developed in this work. These methods will be applied to computational studies on the basic principles in water-splitting devices to produce hydrogen. The project will yield new computational methods for understanding and predicting basic mechanisms in electrochemical energy technologies from the atomic level.
Principal Investigator
Primary responsible unit
Follow-up groups
Related publications and other outputs
- Constant inner potential DFT for modelling electrochemical systems under constant potential and bias (2024) Melander, Marko M.; et al.; A1; OA
- Metal–water interface formation : Thermodynamics from ab initio molecular dynamics simulations (2024) Domínguez-Flores, Fabiola; et al.; A1; OA
- Cations Determine the Mechanism and Selectivity of Alkaline Oxygen Reduction Reaction on Pt(111) (2023) Kumeda, Tomoaki; et al.; A1; OA
- Addressing Dynamics at Catalytic Heterogeneous Interfaces with DFT-MD : Anomalous Temperature Distributions from Commonly Used Thermostats (2022) Korpelin, Ville; et al.; A1; OA
- Atomic‐Scale Modelling of Electrochemical Systems (2022) Melander, Marko M.; et al.; C2; 978-1-119-60565-2
- Constant potential rate theory – general formulation and electrocatalysis (2022) Melander, Marko M.; A3; 978-1-119-60565-2
- Introduction to Atomic Scale Electrochemistry (2022) Melander, Marko M.; et al.; A3; 978-1-119-60565-2
- Mechanistic Origins of the pH Dependency in Au-Catalyzed Glycerol Electro-oxidation : Insight from First-Principles Calculations (2022) Verma, Anand M.; et al.; A1; OA
- Reducing the Irreducible : Dispersed Metal Atoms Facilitate Reduction of Irreducible Oxides (2022) Korpelin, Ville; et al.; A1; OA
- Adiabatic versus non-adiabatic electron transfer at 2D electrode materials (2021) Liu, Dan-Qing; et al.; A1; OA
