In this work we focused our attention on the lithium amide/imide, LiNH2/Li2NH, a very important system for hydrogen storage. By means of ab initio simulations we have resolved the structure of the two crystalline phases of Li2NH stable below and above 356 K and provide a comprehensive description of the elementary steps in the dehydrogenation and rehydrogenation processes. We performed molecular dynamics simulations based on density-functional theory and optimizations of the reaction pathways of elementary steps to provide estimates of reaction rates within the harmonic transition state theory.
(2011). Fist principles study of the LINH2/LI2NH hydrogen storage system. (Tesi di dottorato, Università degli Studi di Milano-Bicocca, 2011).
Fist principles study of the LINH2/LI2NH hydrogen storage system
MICELI, GIACOMO FRANCESCO LEONARDO
2011
Abstract
In this work we focused our attention on the lithium amide/imide, LiNH2/Li2NH, a very important system for hydrogen storage. By means of ab initio simulations we have resolved the structure of the two crystalline phases of Li2NH stable below and above 356 K and provide a comprehensive description of the elementary steps in the dehydrogenation and rehydrogenation processes. We performed molecular dynamics simulations based on density-functional theory and optimizations of the reaction pathways of elementary steps to provide estimates of reaction rates within the harmonic transition state theory.
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