Optical properties of hydrogen storage materials: a first principles approach
(2005) NWO-CW Theorie en Spectroscopie Conferentie — Location: Lunteren, The Netherlands (25.April.2005)
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- Abstract
- It has been proposed recently that the optical response of hydrogen storage materials offers a simple means to monitor their hydrogen content.1-3 We study the optical response functions of two classes of promising storage materials, alanates and doped magnesium nickel hydrides, using first principles density functional and GW calculations. We show that the optical response of alanates crucially depends on the coordination of aluminum by hydrogen atoms. Alanates with AlH4- tetrahedra as basic building blocks have a similar dielectric function, whereas those having AlH63- octahedra as building blocks have a significantly different response. We rationalize these results by showing that the optical transitions are essentially confined to these anions. In magnesium nickel hydrides we study the partial substitution of nickel atoms by other 3d transition metal atoms. It is shown that a well-chosen substitution can markedly alter the heat of formation of the hydride, as well as the optical properties of the material.
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van Setten, M. (2005). Optical properties of hydrogen storage materials: a first principles approach. NWO-CW Theorie en Spectroscopie Conferentie, Lunteren, The Netherlands. https://hdl.handle.net/2078.5/180985