Title:	Ab initio study for thermal energy storage materials
DNr:	SNIC 2016/1-340
Project Type:	SNIC Medium Compute
Principal Investigator:	Wei Luo <wei.luo@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2016-08-01 – 2017-08-01
Classification:	10304 10403
Homepage:	http://www.physics.uu.se
Keywords:

Abstract

This project will focus on the understanding the structure and properties of magnetic refrigeration materials for energy storage application. The successful realization of the proposed project will lead to a deeper understanding of existing materials and to the designing of new materials for energy conversion and storage. Specifically, we focus on converting to and storing thermal energy. We will explore one of the most suitable pathways for mobile applications such as for car and refrigeration. In our studies, we plan to apply the state-of- the-art computational tools as well as developing new methods to investigate the relevant materials at the atomic level, based on first-principles theories. It is well known that the magnetic refrigeration materials have a high magnetocaloric effect, but problems exist narrow temperature range can be applied in the vicinity of their respective Curie temperature. Important task is to solve this problem by a nano-composite technology, i.e. while using a variety of magnetic materials having different cooling temperature side, the expansion to achieve the target cooling temperature zone. In detail, we plan to do: 1. To develop an informatics based approach to the accelerated design and discovery of new magnetic refrigeration materials at room temperatures. 2. To test and validate new computational methods that will identify new materials chemistries for inorganic magnetic materials with significantly improved properties. 3. To reveal the fundamental principles of the photo-electrochemical reactions that occur on the semiconductor-water interfaces. 4. To investigate proton coupled electron transfer reactions in water oxidation process by Ru-based catalyst. 5. To find the way to reduce thermal hysteresis as well as increasing Curie temperature, for example by amorphourization and nanostructuring. 6. To design nanocomposite magnets with a layered structure with wide range of working temperature and Curie temperature above room temperature. 7. To improve thermal transfer and mechanical processing properties. 8. Such an effort will lead to new materials with optimized properties that can significantly improve refrigeration performance beyond those presently available. A deeper understanding is essential to facilitate meaningful and directed progress in the development of new related techniques and this will ultimately contribute to the realization of a wide-spread application of sustainable energy solutions that create no environmental pollution or greenhouse gases. The industry is very much interested in this type of research and will certainly play a big role in implementing the proposed research as part of marketable products. Industrial partners, such as the car manufacturers Toyota, General Motors, Honda, and BMW are publicly expressing their keen interest. Finally, we would like to emphasize that our project relates to areas which are indeed of very high significance for the Sweden. For example, research efforts (such as the ones proposed by us here) on energy generation technologies must be vigorously continued in order for Sweden to maintain its world-leader position in that area. A strong research agenda in nanotechnology would lead to increased industrial competitiveness and high-quality products.