First Principles Based Simulation of Hydrogen Interactions in Complex Hydrides, excerpt from DOE Hydrogen Program 2006 Progress Report
نویسندگان
چکیده
Project Scope Our goal is to develop a multiscale approach to model desorption and adsorption of hydrogen in complex metal hydrides. In this initial stage of the project, we started by using density-functional-theory quantum chemical calculations to study the structure of complex metal hydrides and the interactions of hydrogen with the metal atoms in these hydrides. We analyzed the crystal structure of LiAlH4, NaAlH4, KAlH4 as well as LiBH4 and determined the stability of different crystal surfaces of these hydrides. We further studied the thermodynamics of hydrogen desorption from the surfaces by creating hydrogen vacancies on the surfaces. We identified a precursor state for the formation of TiAl3 complex in Ti-doped NaAlH4 and explored its possible roles in reversible hydrogen desorption/adsorption.
منابع مشابه
Recent Progress 1. Role of Ti in Enabling Reversible Hydrogen Storage in Complex Hydrides
DOE Hydrogen Program FY 2009 Annual Progress Report PIs: Peter Sutter ([email protected]), James Muckerman, Jason Graetz Collaborators: Yves Chabal, Cristian Ciobanu, Eli Sutter Center for Functional Nanomaterials, Chemistry Department, Energy Science & Technology Department, Brookhaven National Laboratory, Upton, NY 11978, Materials Science & Engineering Department, University of Texas at Dallas...
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Our studies comprise two classes of materials: metal hydrides and complex hydrides. Metal hydrides can store large amounts of hydrogen, but due to the high atomic mass of the host element(s) the weight-percent efficiency is typically low. We are focusing on materials in which the atomic mass of the metal is low, such as MgH2 and AlH3. Comprehensive studies of point defects and migration enable ...
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