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ENERGY AND ENVIRONMENT

J

Computational materials science for sustainable energy using nanocatalysts from abundant elements

The topic of this proposal is to display recent advances in computational materials science in the area of water splitting. The aim is to highlight synergy opportunities in methodologies with special emphasis on multi-scaling approaches. The ultimate goal is applying the state-of-the-art methods to model earth abundant nanocrystals.

Scope

Modern society needs a source of energy generated without harming the environment. The efficiency of devices converting renewable energy by processes such as water splitting relies on a sensible choice of material components. However, larger scale material and device properties such as interface segregation, grain boundary movement, ionic diffusion through porous materials and mechanical loading also strongly impact performance, making the theoretical simulation of realistic devices a challenging multi-scale problem. Although the scientific community has developed expertise in different fields focusing on a range of length and accuracy scales, much less effort has been devoted to integrating and combining these models towards a true multi-scale approach. The ultimate central challenge will be to generate a multiscale modelling platform that will be used world-wide for conducting state-of-the-art multi-scale property prediction of materials. The symposium will broadly cover the current status of multi-scaling approaches, both in method development and application toward water splitting. It intends to focus on bridging the knowledge gaps between different theoretical methods and computer codes in order to facilitate the discovery of novel materials for energy conversion. The objectives of this symposium include building an organized network of scientists working on achieving greater scientific understanding of water splitting and developing approaches for reliable and realistic multi-scale modelling of nano-oxides material architectures. The long-term outcome will be more environmentally friendly energy technologies featuring immeasurably large impact and benefit for society.

Hot topics to be covered by the symposium

  • Computational material science multi-scaling approach and development
  • Integration of quantum mechanics with molecular dynamics
  • Overlap between quantum mechanics and monte carlo simulations
  • Continuum models including microscale models
  • Applications toward design of nano-crystals for water splitting

Keynote speaker:

  • Joachim Sauer, Humboldt University of Berlin, Germany

Invited speakers:

  • Anja Bieberle, Dutch Institute for Fundamental Energy Research, The Netherlands
  • Cristiana Di Valentin, University of Milano-Bicocca, Italy
  • José R. B. Gomes, University of Aivero, Portugal
  • Ricardo Grau-Crespo, University of Reading, United Kingdom
  • Henrik Grönbeck, Chalmers University of Technology, Sweden
  • Eugene Kotomin, Max Planck Institute for Solid State Research, Germany
  • Michael Nolan, University College Cork, Ireland
  • Harald Oberhofer, TU Munich, Germany
  • Mariachiara Pastore, Institute of Molecular Science and Technologies, Italy
  • Patrick Rinke, Aalto University, Finland
  • Bartek Szyja, Wroclaw University of Science and Technology, Poland
  • Tomasz Adam Wesolowski, University of Geneva, Switzerland

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Symposium organizers
Florian LIBISCHVienna University of Technology

Institute for Theoretical Physics, Wiedner Hauptstraße 8-10/136, 1040 Vienna, Austria

florian@concord.itp.tuwien.ac.at
Francesc ILLASUniversity of Barcelona

Department of Chemistry and Materials Science, Barcelona, Spain

Francesc.illas@ub.edu
Maytal CASPARY TOROKER Technion – Israel Institute of Technology

Department of Materials Science and Engineering, Technion City, Haifa 3600003, Israel

maytalc@technion.ac.il
Michele PAVONEUniversity of Naples Federico II

Department of Chemical Sciences, Via Cintia 21, 80126 Naples, Italy

mipavone@unina.it