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A Computational Study on Novel Carbon-Based Lithium Materials For Louisiana Tech University Louisiana Tech Digital Commons Doctoral Dissertations Graduate School Winter 2009 A computational study on novel carbon-based lithium materials for hydrogen storage and the role of carbon in destabilizing complex metal hydrides Mohammed Minhaj Ghouri Louisiana Tech University Follow this and additional works at: https://digitalcommons.latech.edu/dissertations Part of the Materials Science and Engineering Commons Recommended Citation Ghouri, Mohammed Minhaj, "" (2009). Dissertation. 473. https://digitalcommons.latech.edu/dissertations/473 This Dissertation is brought to you for free and open access by the Graduate School at Louisiana Tech Digital Commons. It has been accepted for inclusion in Doctoral Dissertations by an authorized administrator of Louisiana Tech Digital Commons. For more information, please contact [email protected]. A COMPUTATIONAL STUDY ON NOVEL CARBON-BASED LITHIUM MATERIALS FOR HYDROGEN STORAGE AND THE ROLE OF CARBON IN DESTABILIZING COMPLEX METAL HYDRIDES by Mohammed Minhaj Ghouri, B.Tech. A Dissertation Presented in Partial Fulfillment of the Requirements for the Degree Doctor of Philosophy COLLEGE OF ENGINEERING AND SCIENCE LOUISIANA TECH UNIVERSITY March 2009 UMI Number: 3351360 INFORMATION TO USERS The quality of this reproduction is dependent upon the quality of the copy submitted. Broken or indistinct print, colored or poor quality illustrations and photographs, print bleed-through, substandard margins, and improper alignment can adversely affect reproduction. In the unlikely event that the author did not send a complete manuscript and there are missing pages, these will be noted. Also, if unauthorized copyright material had to be removed, a note will indicate the deletion. ® UMI UMI Microform 3351360 Copyright 2009 by ProQuest LLC. All rights reserved. This microform edition is protected against unauthorized copying under Title 17, United States Code. ProQuest LLC 789 E. Eisenhower Parkway PO Box 1346 Ann Arbor, Ml 48106-1346 LOUISIANA TECH UNIVERSITY THE GRADUATE SCHOOL 01/15/2009 Date We hereby recommend that the dissertation prepared under our supervision Mohammed Minhaj Ghouri by_ entitled "A COMPUTATIONAL STUDY ON NOVEL CARBON-BASED LITHIUM MATERIALS FOR HYDROGEN STORAGE AND THE ROLE OF CARBON IN DESTABILIZING COMPLEX METAL HYDRIDES" be accepted in partial fulfillment of the requirements for the Degree of Doctor of Philosophy Head of Department Engineering Department Recomrtren ' p-^& I Advisory Committee !*5saJ. Approved: 3V< Director of Graduate Studies ^y*- Dean of the College w- GS Form 13a (6/07) ABSTRACT One of the major impediments in the way of the realization of hydrogen economy is the storage of hydrogen gas. This involves both the storage for stationary applications as well as that of storage onboard vehicles for transportation applications. For obvious reasons, the system targets for the automotive applications are more stringent. There are many approaches which are still being researched for the storage of hydrogen for vehicular applications. Among them are the high pressure storage of hydrogen gas and the storing of liquid hydrogen in super insulated cryogenic cylinders. While both of them have been demonstrated practically, the high stakes of their respective shortcomings is hindering the wide spread application of these methods. Thus different solid state storage materials are being looked upon as promising solutions. Metal hydrides are a class of solid state hydrogen storage materials which are formed by the reaction of metals or their alloys with hydrogen. These materials have very good gravimetric storage densities, but are very iii iv stable thermodynamically to desorp hydrogen at room temperatures. Research is going on to improve the thermodynamics and the reaction kinetics of different metal hydrides. This dissertation tries to address the problem of high thermodynamic stability of the existing metal hydrides in two ways. First, a novel carbon based lithium material is proposed as a viable storage option based on its promising thermodynamic heat of formation. Pure beryllium (Be) clusters and the carbon-beryllium (C-Be) clusters are studied in detail using the Density Functional Theory (DFT) computational methods. Their interactions with hydrogen molecule are further studied. The results of these calculations indicate that hydrogen is more strongly physisorbed to the beryllium atom in the C-Be cluster, rather than to a carbon atom. After these initial studies, we calculated the geometries and the energies of more than 100 different carbon based lithium materials with varying amounts of hydrogen. A detailed analysis of the heats of reactions of these materials using different reaction schemes is performed and based on the promising thermodynamic and gravimetric storage density, LiC4Be2Hs is divulged as a promising novel carbon based lithium material. V In the later part, this dissertation performs a detailed study on the effect of carbon when it is used as a dopant in four different well known complex hydrides, lithium beryllium hydride (Li2BeH4) , lithium borohydride (LiBH4) , lithium aluminum hydride (LiAlH4) and sodium borohydride (NaBH4) . Initially, the unit cells of the crystal structure are fully resolved using the plane-wave pseudopotential implementation of DFT. The supercells of each of these are then constructed and optimized. Varying amounts of carbon is introduced as impurity in these crystals in different sites such as the top, subsurface and the bulk of the crystal lattice. Using the electronic structure calculations, it is established that (i) C-Be-H, C-B-H or C-Al-H compounds are formed respectively in the cases of Li2BeH4, LiBH4 and LiAlH4 when carbon is doped in them (ii) and carbon dopant causes a decrease in the bond strengths of Be-H, B-H and Al-H in respective cases. This reduction in the bond strengths combined with the fact that there is a decrease in the ionic interaction between the cation and the anionic hydride units of these complex hydrides causes a destabilization effect. APPROVAL FOR SCHOLARLY DISSEMINATION The author grants to the Prescott Memorial Library of Louisiana Tech University the right to reproduce, by appropriate methods, upon request, any or all portions of this Dissertation. It is understood that "proper request" consists of the agreement, on the part of the requesting party, that said reproduction is for his personal use and that subsequent reproduction will not occur without written approval of the author of this Dissertation. Further, any portions of the Dissertation used in books, papers, and other works must be appropriately referenced to this Dissertation. Finally, the author of this Dissertation reserves the right to publish freely, in the literature, at any time, any or all portions of this Dissertation. Author jpUayy^taf '[r^l^AA • \SLfr t, VV Date 02/20/2009 GS Form 14 (5/03) DEDICATION In the name of God, the one who is endlessly merciful and boundlessly bountiful. I dedicate this dissertation to my belated father Mohammed Yousuf Ghouri who could not be here this day to share this happiness and to my mother Asiya Yousuf. vii TABLE OF CONTENTS ABSTRACT iii DEDICATION vii LIST OF TABLES xiii LIST OF FIGURES xv ACKNOWLEDGEMENTS xix CHAPTER 1 1 INTRODUCTION 1 1.1 Hydrogen Economy 2 1.1.1 Hydrogen as a Fuel 4 1.1.2 Hydrogen Storage 5 1.1.2.1 High pressure gas tank 9 1.1.2.2 Liquid hydrogen 9 1.1.2.3 Solid state storage 10 1.1.2.3.1 Carbon nanostructures 11 1.1.2.3.2 Metal hydrides 13 1.1.2.3.3 Novel ideas 15 1.2 Importance of Atomistic Simulation and Study of Clusters to Propose New Materials 17 1.3 Organization of Remaining Chapters 20 CHAPTER 2 22 METAL HYDRIDES 22 viii ix 2.1 Formation and Thermodynamics of Metal Hydrides 23 2.2 Types of Metal Hydrides 25 2.2.1 Conventional Metal Hydrides 25 2.2.2 Complex Metal Hydrides 26 2.2.2.1 Alanates 27 2.2.2.2 Amides 30 2.3 Thermodynamic Destabilization of Complex Hydrides 32 2.4 Role of Carbon and its Related Materials in Hydrogen Storage by Metal Hydrides 36 CHAPTER 3 39 METHODOLOGY 39 3.1 Quantum Chemical Methods 40 3.1.1 Schrodinger's Equation for a Many-Body Problem 4 0 3.1.2 Variational Principle and the Matrix Formulation 43 3.1.3 Hartree-Fock Model and the Self-Consistent Field (SCF) Theory 46 3.1.4 Density Functional Theory (DFT) Methods 52 3.1.4.1 Exchange and correlation functionals 59 3.1.5 Plane-Wave Pseudopotential Implementation of DFT 61 3.2 Classical Molecular Dynamics 65 3.3 Ab Initio Molecular Dynamics 68 3.4 Monte Carlo Techniques 72 CHAPTER 4 74 STRUCTURE AND ENERGETICS OF NEUTRAL BEN (N=l-17) CLUSTERS: A DENSITY FUNCTIONAL THEORY STUDY 74 X 4.1 Introduction 75 4 . 2 Methods .81 4 . 3 Results 84 4.3.1 Structure of Ben (n=2-17) Clusters .88 4.3.1.1 Ben (n=2-4) clusters 88 4.3.1.2 Ben (n=5-10) clusters 89 4.3.1.3 Ben (/3=10-17) clusters 93 4.3.2 Stability of Ground State Beryllium Clusters ....97 4.3.2.1 Binding energy and second difference in energy 98 4.3.2.2 HOMO-LUMO gaps, vertical IPs, EAs 101 4 . 4 Conclusions 104 CHAPTER 5 106 GEOMETRY AND STABILITY OF BEwCM (W=l-10; M=l, 2, ..., TO 11-N) CLUSTERS 106 5.1 Introduction 106 5 . 2 Methodology 113 5. 3 Results and Discussion 114 5.3.1 Ground State Conformations and Isomers 114 5.3.2 Stability of Ground State Clusters 115 5.3.2.1 Binding energy and second difference in energy 115 5.3.2.2 HOMO-LUMO gap, vertical IPs and EAs 123 5.3.2.3 Magic numbers 12 6 5 . 4 Conclusions 128 xi CHAPTER 6 130 THE INTERACTIONS OF C-BE CLUSTERS WITH HYDROGEN AND NOVEL C-BE BASED LITHIUM METAL HYDRIDES 130 6.1 Introduction .....131 6.
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