Kiel Nano, Surface and Interface Science (KiNSIS)

Prof. Rajeev Ahuja (Uppsala): Hydrogen Storage Materials. A Computational Materials Science Point of View

05.12.2016 von 17:15 bis 18:45

Technische Fakultät, Kaiserstr. 2, Raum: "Aquarium", Geb. D

Referent:

Prof. Rajeev Ahuja (Uppsala University Sweden)


Titel:

Hydrogen Storage Materials. A Computational Materials Science Point of View


Abstract:

The purpose of this talk is to provide an overview of the most recent theoretical studies undertaken by us in the field of hydrogen storage materials research. On selected examples, the application of our computational tool of choice, density functional theory, will be illustrated to show how ab initio calculations can be of use in the effort to reach a better understanding of hydrogen storage materials and to occasionally also guide the search for new promising approaches. A deeper theoretical understanding of the catalytic mechanism involved in kinetic enhancement should be a very valuable guide in the design of new catalysts. Systems to be discussed include: Metal-organic frameworks, Complex metal hydrides etc.
 

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