Fundamentals of energy storage from first principles simulations: Challenges and opportunities

Frontiers in Energy Research, vol. 10

Abstract

Efficient electrochemical energy storage and conversion require high performance electrodes, electrolyte or catalyst materials. In this contribution we discuss the simulation-based effort made by Institute of Energy and Climate Research at Forschungszentrum Jülich (IEK-13) and partner institutions aimed at improvement of computational methodologies and providing molecular level understanding of energy materials. We focus on discussing correct computation of electronic structure, oxidation states and related redox reactions, phase transformation in doped oxides and challenges in computation of surface chemical reactions on oxides and metal surfaces in presence of electrolyte. Particularly, in the scope of this contribution we present new simulated data on Ni/Co and Am/U-bearing oxides, and Pb, Au and Ag metal surface materials. The computed results are combined with the available experimental data for thoughtful analysis of the computational methods performance.

Authors 9

1. Piotr M. Kowalski corresponding

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research—IEK-13: Theory and Computation of Energy Materials, Jülich, Germany

   Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), Jülich, Germany

2. Thomas Bornhake Aachen Chair of Theory and Computation of Energy Materials Faculty of Georesources and Materials Engineering

   RWTH Aachen University · Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Aachen, Germany

   Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research—IEK-13: Theory and Computation of Energy Materials, Jülich, Germany

   Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), Jülich, Germany

3. Oskar Cheong Aachen Chair of Theory and Computation of Energy Materials Faculty of Georesources and Materials Engineering

   RWTH Aachen University · Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Aachen, Germany

   Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research—IEK-13: Theory and Computation of Energy Materials, Jülich, Germany

   Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), Jülich, Germany

4. Noah Dohrmann

   University of Chicago

   Affiliation as printed

   Department of Chemistry, University of Chicago, Chicago, IL, United States

5. André Koch-Liston

   Princeton University

   Affiliation as printed

   Department of Chemistry, Princeton University, Princeton, NJ, United States

6. Shannon Kimberly Potts

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research—IEK-6: Nuclear Waste Management, Jülich, Germany

7. Alison C. Shad

   Colorado State University

   Affiliation as printed

   Walter Scott Jr. College of Engineering, Colorado State University, Fort Collins, CO, United States

8. Rebekka Tesch Aachen Chair of Theory and Computation of Energy Materials Faculty of Georesources and Materials Engineering

   RWTH Aachen University · Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Aachen, Germany

   Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research—IEK-13: Theory and Computation of Energy Materials, Jülich, Germany

   Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), Jülich, Germany

9. Yin‐Ying Ting Aachen Chair of Theory and Computation of Energy Materials Faculty of Georesources and Materials Engineering

   RWTH Aachen University · Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Aachen, Germany

   Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research—IEK-13: Theory and Computation of Energy Materials, Jülich, Germany

   Jülich Aachen Research Alliance JARA Energy & Center for Simulation and Data Science (CSD), Jülich, Germany