HYDROGEN STORAGE MATERIALS A FIRST-PRINCIPLES STUDY SÜLEYMAN ER ISBN / EAN: DOI: /
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1 ISBN / EAN: DOI: / HYDROGEN STORAGE MATERIALS: A FIRST-PRINCIPLES STUDY SÜLEYMAN ER HYDROGEN STORAGE MATERIALS A FIRST-PRINCIPLES STUDY SÜLEYMAN ER
2 HYDROGEN STORAGE MATERIALS: A FIRST-PRINCIPLES STUDY Süleyman Er
3 Composition of the Graduation Committee Prof. Dr. V. Subramaniam Prof. Dr. P. J. Kelly Dr. G. H. L. A. Brocks Prof. Dr. R. Griessen Prof. Dr. Ir. J. W. M. Hilgenkamp Prof. Dr. H. Jónsson Prof. Dr. Ir. L. Lefferts Dr. Ir. G. A. de Wijs University of Twente, Chairman University of Twente, Promoter University of Twente, Assistant Promoter VU Amsterdam University of Twente University of Iceland Brown University University of Twente Radboud University Nijmegen This work is part of the research programs of Advanced Chemical Technologies for Sustainability (ACTS), and the Stichting voor Fundamenteel Onderzoek der Materie (FOM), which are financially supported by Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO). The work described in this thesis is carried out at the Computational Materials Science (CMS) Group, Faculty of Science and Technology (TNW) and the MESA + Institute for Nanotechnology of the University of Twente (UT). Hydrogen storage materials: A first-principles study. S. Er, Ph. D. Thesis University of Twente, Enschede. ISBN/EAN: DOI: / c S. Er, 2009 Printed by: Gildeprint Drukkerijen BV, Enschede, The Netherlands.
4 HYDROGEN STORAGE MATERIALS: A FIRST-PRINCIPLES STUDY DISSERTATION to obtain the degree of doctor at the University of Twente, on the authority of the rector magnificus, Prof. Dr. H. Brinksma, on account of the decision of the graduation committee, to be publicly defended on Thursday 29 th of October 2009 at 15:00 by Süleyman Er born on May 31 st, 1980 in Civril, Turkey
5 This doctoral dissertation is approved by: Prof. Dr. P. J. Kelly Dr. G. H. L. A. Brocks Promoter Assistant Promoter
6 VERITAS
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8 vii Contents 1 Introduction Pressurized gas Cryogenic liquid Metal hydrides Complex metal hydrides Other hydrogen storage materials Bibliography Methodology The Schrödinger Equation Born-Oppenheimer Approximation Density Functional Theory: DFT Exchange and Correlation Functionals Pseudopotential Approach Periodicity vs. non-periodicity Numerical Calculations Bibliography Part A Atomic Hydrogen Storage 27 3 Hydrogen storage in magnesium-transition metal compounds Abstract Introduction Computational Methods and Test Calculations Results Mg x TM (1 x) H Discussion Summary Bibliography
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10 141 List of publications [1] Tunable hydrogen storage in magnesium-transition metal compounds: Firstprinciples calculations Süleyman Er, Dhirendra Tiwari, Gilles A. de Wijs, and Geert Brocks Phys. Rev. B 79, (2009) [2] First-principles study of the optical properties of Mg x Ti (1 x) H 2 Michiel J. van Setten, Süleyman Er, Geert Brocks, Robert A. de Groot, and Gilles A. de Wijs Phys. Rev. B 79, (2009) [3] First-principles modelling of magnesium titanium hydrides Süleyman Er, Michiel J van Setten, Gilles A. de Wijs, and Geert Brocks J. Phys.: Condens. Matt.; Accepted (2009) [4] A computational study of hydrogen storage in Mg-Ti-X (X = Al, Si) Süleyman Er, Gilles A. de Wijs, and Geert Brocks (in preparation) [5] Hydrogen storage by polylithiated molecules and nanostructures Süleyman Er, Gilles A. de Wijs, and Geert Brocks J. Phys. Chem. C 113, 8997 (2009) [6] DFT study of planar boron sheets: A new template for hydrogen storage Süleyman Er, Gilles A. de Wijs, and Geert Brocks J. Phys. Chem. C; Accepted (2009)
![Rev. B 79, 125117 (2009) [3] First-principles modelling of magnesium titanium hydrides Süleyman Er, Michiel J van Setten, Gilles A. de Wijs, and Geert Brocks J. Phys.: Condens. Matt.](/docs-images/44/11940770/images/page_10.jpg "; Accepted (2009) [4] A computational study of hydrogen storage in Mg-Ti-X (X = Al, Si) Süleyman Er, Gilles A.")
11 142 List of publications [7] Impacts of lightweight metal doping on metal-organic frameworks Süleyman Er, Deniz Cakir, Gilles A. de Wijs, and Geert Brocks (in preparation) [8] Role of 3d transition metals in NaBH 4 thermodynamics: Ab initio study Deniz Cakir, Süleyman Er, Gilles A. de Wijs, and Geert Brocks (in preparation) [9] Effects of Ca coating on boron fullerenes Süleyman Er, Gilles A. de Wijs, and Geert Brocks (in preparation) [10] Hydrogen storage abilities of lightweight metal decorated boron doped heterofullerenes Süleyman Er, Gilles A. de Wijs, and Geert Brocks (in preparation) [11] Ca deposited tetrazine based covalent-organic frameworks for hydrogen storage Süleyman Er, Gilles A. de Wijs, and Geert Brocks (in preparation)
![de Wijs, and Geert Brocks (in preparation) [9] Effects of Ca coating on boron fullerenes Süleyman Er, Gilles A.](/docs-images/44/11940770/images/page_11.jpg "de Wijs, and Geert Brocks (in preparation) [10] Hydrogen storage abilities of lightweight metal decorated boron doped heterofullerenes Süleyman Er, Gilles A.")
12 143 Short curriculum vitæ Name: Süleyman Er Date of birth: May 31 st, 1980 Place of birth: Civril, Turkey 2009: Junior Researcher (Ph.D.) in Physics. University of Twente, The Netherlands. Project: Computational modeling of novel materials for hydrogen storage. Supervisors: Dr. Geert Brocks and Prof. Dr. Paul J. Kelly. 2005: Bachelor of Science (B.Sc.) in Chemistry. Bilkent University, Turkey. Project: Computational study of single-site mutation and secondary structure stability: An isodesmic reaction approach. Supervisor: Prof. Dr. Andrzej S. Cieplak. 2004: Visiting Research Scholar. University of Illinois at Urbana-Champaign, USA. Project: Atomic scale simulations for anti-cancer drug discovery. Supervisor: Prof. Dr. Eric Oldfield. 2003: Trainee Research Scholar. Max Planck Institute for Polymer Research, Mainz, Germany. European Snychrotron Radiation Facility, Grenoble, France. Project: Controlled design of macro ion based nanostructured materials. Supervisor: Dr. Franziska Gröhn.
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