Basic Concepts and First-Principles Computations for Surface Science: Applications in Chemical Energy Conversion and Storage
Hotel Nordseehaus, Norderney, Germany
For full details and application, see the conference web page:
Electronic and atomistic processes of molecules at solid surfaces play a central role for a wealth of present and emerging technology. The concomitant conversion of materials, molecules, or energy critically determines functionalities of sensors, catalysts, organic solar or galvanic cells. First-principles calculations have become a key contributor to understanding and new developments in these application areas. Despite the obvious success of density-functional theory there are still formidable challenges in describing ground and excited state properties of individual or ensembles of adsorbates at surfaces. The objective of this CECAM/Psi-k Summer School is to introduce young researchers to the use of electronic structure theory in these fields, providing an overview over state-of-the-art concepts and a perspective on current frontiers and future development.
Pollution abatement or production of fine chemicals by heterogeneous catalysis relies on the conversion of molecules through the making and breaking of bonds at the surface of a solid-state catalyst. Likewise, the function of sensors, solid-state lighting, organic solar cells, thermo-electrics, or galvanic cells exploits the conversion of energy (photo, chemical, heat, electrical) that is concomitant with the evolution of species or is directly promoted at such gas-solid, as well as liquid-solid or organic-inorganic interfaces. In common to all of these processes and their applications is thus the interaction of molecules with metal, metal oxide or semiconductor surfaces.
Further improvement of technology or the rational design of novel materials will ultimately require a detailed understanding of the electronic structure of such surface or interfacial systems, and how it ties with larger scale aspects like bulk electric, heat or mass transport to yield the overall macroscopic function. As in many other areas of mate¬rials science, modern computational science has become a key contributor in this quest, with predictive quality first-principles calculations forming its indispensable and most valuable basis. Over the years the relevance of such calculations, but also their complexity and richness has grown at a similar staggering pace. This relates to both the fundamental challenges in reliably describing surface or interfacial systems from first-principles and the specific concepts developed to use electronic structure techniques in the various application areas.
Evidently, this puts ever more emphasis on a dedicated training of young scientists, in particular at a level beyond the one of individual research groups. Detailed introduction into the specificities of adsorbate-surface systems, creating an awareness of the intricacies and challenges imposed by the surface electronic structure, familiarization with state-of-the-art concepts and prevalent best-practice in the various application areas, as well as a perspective on current frontiers and future development – it is the assets provided by such education that will help to maintain Europe’s lead in the field of first-principles electronic structure and ab initio statistical mechanics calculations in forthcoming years.
Karsten Reuter (Fritz-Haber-Institut der MPG) - Organiser
Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft) - Organiser