Berlin 2015 – scientific programme

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O: Fachverband Oberflächenphysik

O 34: Metal Substrates: Structure, Epitaxy and Growth

O 34.11: Poster

Tuesday, March 17, 2015, 18:15–21:00, Poster A

Initial stage of small molecular adsorption on Li metal: a DFT study — •Martin Callsen and Ikutaro Hamada — Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute for Materials Science, 1-1 Namiki, Tsukuba 305-0044, Japan

Reliable and efficient storage of energy in secondary batteries is the key for the advance of mobile communication and future electricity driven mobility technologies. Therefore research dedicated to the increase of the power density and the life time of Li based secondary batteries has recently gained a priority status. In order to design new and improved combinations of electrode and electrolyte materials, a comprehensive knowledge of the chemistry of Li is required. We will present density functional theory (DFT) calculations on the initial stage of adsorption of small molecules on low index Li surfaces in order to shed light on the reactivity of the Li electrode with electrolyte fragments.