Eric Majzoub

Associate Director
Center for Nanoscience

Associate Professor
Physics and Astronomy

Associate Professor
Chemistry and Biochemistry

University of Missouri, St. Louis

Office: M 305
Phone: (314) 516-5779
E-mail: majzoube -at-

Office hours:
By appointment

Research Web Page

  • Ph.D., Physics, Washington University, 2000
  • B.S., Physics, Washington University, 1993
Professional History
  • Joint Appointment, Department of Chemistry and Biochemistry, 2013-present
  • Associate Director, Center for Nanoscience, 2011-present
  • Associate professor, University of Missouri, St. Louis, 2010-present
  • Assistant professor, University of Missouri, St. Louis, 2007
  • Senior Member of the Technical Staff, Sandia National Laboratories, 2002
Materials Physics

The research focus in our group is on the study and design of new materials for energy storage and conversion, as well as sensing technologies.  We perform our research using the tools of condensed matter physics for the characterization and modeling of bulk and nano-crystalline materials.  We employ a combined experimental and computational approach, utilizing first-principles techniques to understand the electronic, mechanical, and thermodynamic properties of the materials we study.

Current research interests: hydrogen storage in complex hydrides; Li-ion anode materials; nanoporous frameworks for enhancing kinetics and controlling reaction pathways in energy storage materials; sensing devices, involving but not limited to, surface enhanced Raman spectroscopy (SERS); Monte Carlo techniques for crystal structure prediction; crystal structure determination and characterization; lattice vibrational properties of molecular crystals; nanoporous materials; quasicrystals and amorphous materials

Our group specializes in novel crystal structure prediction techniques using advanced Monte Carlo codes. We have developed a very successful method for ionic compounds, using prototype electrostatic ground states, called the PEGS method.


  • Degradation Mechanism Against Hydrogenation Cycles in Mg2−xPrxNi4, K. Sakaki , N. Terashita, H. Kim, E.H. Majzoub, A. Machida , T. Watanuki, S. Tsunokake, Y. Nakamura, E. Akiba, accepted J. Phys. Chem. C., vol, not yet assigned, (2014).
  • Anisotropic Thermal Expansion in Molecular Solids: Theory and Experiment on LiBH4, N.A. Zarchevich, E.H. Majzoub, D.D. Johnson, accepted Phys. Rev. B, 4 April 2014.
  • Direct in-situ Characterization of the Dehydrogenation Process of LiBH4 Nanoconfined in Nanoporous Carbon, S.D. House, X. Liu, A.A. Rockett, E.H. Majzoub, I.M. Robertson, J. Phys. Chem. C., accpeted 3 April 2014.
  • Effects of a Carbon Surface Environment on the Hydrogen Storage Properties of LiBH4: A first-principles study, T. Mason, E.H. Majzoub, J. Phys. Chem. C., accepted 3 April 2014.
  • Effects of NaOH in Solid NaH: Solution/Segregation Phase Transition and Diffusion Acceleration, E.G. Sorte, E.H. Majzoub, T. Ellis-Caleo, B. Hammann, S. Hayes, G. Wang, D. Zhao, R. Bowman, M.S. Conradi, J. Phys. Chem. C., 117, 23575-23581 (2013).
  • Crystal structure and local structure of Mg2−xPrxNi−4 (x = 0.6 and 1.0) deuteride using in situ neutron total scattering, K. Sakaki, N. Terashita, H. Kim, T. Proffen, E.H. Majzoub, S. Tsunokake, Y. Nakamura, E. Akiba., Inorg. Chem., 52, 7010-7019 (2013).
  • Review:Recent advances in metal hydrides for clean energy applications, Introductory article, and guest editors for Materials Research Society Bulletin for the June 2013 issue. E.C. Ronnebro, E.H. Majzoub.
  • Dynamical Perturbations of Tetrahydroborate Anions in LiBH4 due to Nanoconfinement in Controlled-pore Carbon Scaffolds, Nina Verdal, T.J. Udovic, J.J. Rush, Xiangfeng Liu, E.H. Majzoub, M.R. Hartman, J.J. Vajo, A.F. Gross, . Phys. Chem. C, 117, 17983-17995 (2013).
  • Probing the unusual anion mobility of LiBH4 in highly ordered nanoporous carbon frameworks via solid state NMR and quasielastic neutron scattering, Xiangfeng Liu, E.H. Majzoub, Vitalie Stavila, R.K. Bhakta, M.D. Allendorf, D.T. Shane, M.S. Conradi, Nina Verdal, T.J. Udovic, Son-Jong Hwang, J. Materials Chemistry A, 1, 9935- 9941 (2013).
  • First-principles study of structural prototypes for NaAlH4: Elevated pressure polymorph in symmetry Fmm2 leads to a single-step decomposition pathway, E.H. Majzoub, E. Hazrati, G.A. de Wijs, J. Phys. Chem. C, 117, 8864-8870 (2013).
  • Mobile species in NaAlH4, Eric G. Sorte, Robert C. Bowman, E.H. Majzoub, Margriet H.W. Verkuijlen, T.J. Udovic, M.S. Conradi, J. Phys. Chem. C., 117, 8105-8113 (2013).
  • Tailoring the hydrogen storage properties of Li4BN3H10 by confinement into highly ordered nanoporous carbon, X. Liu, E.H. Majzoub, J. Mater. Chem. A, 1, 3926-3931, (2013).
  • Thermodynamics and kinetics of NaAlH4 nanocluster decomposition, R.K. Bhakta, S. Maharrey, V. Stavila, A. Highley, E.H. Majzoub, M.D. Allendorf, Phys. Chem. Chem. Phys., DOI: 10.1039/C2CP40196G, (2012).
  • Tuning metal hydride thermodynamics via size and composition: Li-H, Mg-H, Al-H, and Mg-Al-H nanoculsters for hydrogen storage, L.K. Wagner, E.H. Majzoub, M.D. Allendorf, J.C. Grossman, Phys. Chem. Chem. Phys., 14, 6611-6616, (2012).
  • Methodology of materials discovery in complex metal hydrides using experimental and computational tools, E.H. Majzoub, E.C. Ronnebro, Mat. Sci. and Eng. R, 73, 15-26, (2012).
  • First-principles study of novel conversion reactions for high-capacity Li-ion battery anodes in the Li-Mg-B-N-H system, T. Mason, X. Liu, J.Hong, J. Graetz, E.H. Majzoub, J. Phys. Chem. C, 115, 16681 (2011).
  • First-principles calculated phase diagram for nanoclusters in the Na-Al-H system: A single step decomposition pathway for NaAlH4, E.H. Majzoub, Fei Zhou, Vidvuds Ozolins, J. Phys. Chem. C, 115, 2636 (2011).
  • Systematic pore size effects of nanoconfinement of LiBH4: Elimination of diborane release and tunable behavior for hydrogen storage applications, X. Liu, C. Jost, D. Peaslee, T. Baumann, E.H. Majzoub, Chemistry of Materials, 23, 1331 (2011).
  • Theoretical prediction of different decomposition paths for Ca(BH4)2 and Mg(BH4)2, Yongsheng Zhang, E.H. Majzoub, V. Ozolins, C. Wolverton, Phys. Rev. B., 82, 174107 (2010).
  • Improved synthesis of bis(borano)hypophosphite salts., M.R. Anstey, M.T. Corbett, E.H. Majzoub, and J.G. Cordaro, Inorg Chem. 49(18):8197-9 (2010).
  • Controlling the decomposition pathway of LiBH4 via confinement in highly-ordered nanoporous carbon, Xiangfeng Liu, David Peaslee, C.Z. Jost, and E.H. Majzoub, J. Phys. Chem. C, 114, 14036-14041 (2010).
  • LiSc(BH4)4 as a Hydrogen Storage Material: Multinuclear High Resolution Solid State NMR and First-Principles Density Functional Theory Studies, S. Hwang,C. Kim, R. Bowman, J. Reiter, J. Zan,J. Kulleck, H. Kabbour, V. Ozolins, E.H. Majzoub. Journal of Physical Chemistry C, 113, 9956-9968 (2009).
  • The crystal structures of calcium borohydride: theory and experiment, E.H. Majzoub, E. Ronnebro, J. Phys. Chem. C, 113, 3352-3358 (2009).
  • First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H system, V. Ozolins, E.H. Majzoub, and C. Wolverton, J. Am. Chem. Soc., 131, 230-237 (2009).
  • Metastability and crystal structure of the bialkali complex metal borohydride NaK(BH4)2, L. Seballos, J. Z. Zhang, E. Ronnebro, J.L. Herberg, E.H. Majzoub, J. Al. Comp., 476, 446-450 (2008).
  • First-principles prediction of a ground state crystal structure of magnesium borohydride, V. Ozolins, E.H. Majzoub, C. Wolverton, Phys. Rev. Lett., 100, 135501, (2008).
  • Prototype electrostatic ground state approach to predicting crystal structures of ionic compounds: Application to hydrogen storage materials, E.H. Majzoub, V. Ozolins, Phys. Rev. B, 77, 104115, (2008).
  • Computational and spectroscopic studies of dichlorofluoroethane hydrate structure and stability, J.A. Greathouse, R.T. Cygan, R.W. Bradshaw, E.H. Majzoub, B.A. Simmons, J. Phys. Chem. C, 111(45), 16787 (2007).
  • Calcium borohydride for hydrogen storage: Catalysis and reversibility, E. Ronnebro, E.H. Majzoub, J. Phys. Chem. B Lett., 111(42), 12045, (2007).
  • Crystal structure, Raman spectroscopy, and ab initio calculations of a new bialkali alanate K2LiAlH6, E. Ronnebro, E.H. Majzoub, J. Phys. Chem. B, 110, 25686, (2006).
  • Location and energy of interstitial hydrogen in the 1 / 1 approximant W-TiZrNi of the icosahedral TiZrNi quasicrystal: Rietveld refinement of x-ray and neutron diffraction data and density-functional calculations, R.G. Hennig, E.H. Majzoub, K.F. Kelton, Phys. Rev. B,73, 184205, (2006).
  • 27Al and 1H MAS NMR and 27Al Multiple Quantum Studies of Ti-doped NaAlH4, J.L. Herberg, R.S. Maxwell, E.H. Majzoub, J. Al. Comp., 417, 39-44, (2006).
  • Lattice dynamics of NaAlH4 from high-temperature single-crystal Raman scattering and ab initio calculations: Evidence of highly stable AlH4 anions, E.H. Majzoub, V. Ozolins, K.F. McCarty, Phys. Rev. B, 71, 024118, (2005).
  • XRD and NMR investigation of Ti-compound formation in solution-doping of sodium aluminum hydrides: Solubility of Ti in NaAlH4 crystals grown in THF, E.H. Majzoub, J.L. Herberg, R. Stumpf, S. Spangler, R.S. Maxwell., J. Al. Comp., 394, 265-270, (2005).
  • Electronic structure and Rietveld refinement parameters of Ti-doped sodium alanates, V. Ozolins, E.H. Majzoub, T.J. Udovic, J. Al. Comp., 375, 1-10, (2004).
  • Gaseous Hydrogen Charging of Zr-Cu-Ni-Al Glasses and Quasicyrstals, V.T. Huett, D. Zander, L. Jastrow, E.H. Majzoub, K.F. Kelton, U. Koester, J. Al. Comp., 379, 16-22, (2004).
  • Local structure in hydrogenated Ti-Zr-Ni quasicrystals and approximants, A. Sadoc, E.H. Majzoub, V.T. Huett, K.F. Kelton, J. Al. Comp., 356-357, 96-99, (2003).
  • Titanium-Halide Catalyst-Precursors in Sodium Aluminum Hydrides, E.H. Majzoub, K.J. Gross, J. Al. Comp., 356-357, 363-367, (2003).
  • The effects of titanium precursors on hydriding properties of alanates, K.J. Gross, E.H. Majzoub, S. Spangler, J. Al. Comp., 356-357, 423-428, (2003).
  • Evolution of the local structure with hydrogenation in Ti-Zr-Ni quasicrystals and approximants., A. Sadoc, E.H. Majzoub, V.T. Huett, K.F. Kelton, J. Phys.: Cond. Mat., 14, no. 25, July (2002).
  • Rietveld Refinement and Ab Initio Calculations of a C14-like Laves Phase in Ti-Zr-Ni, E.H. Majzoub, R.G. Hennig, and K.F. Kelton. Phil. Mag. Lett., 83, no. 1, 65-71, (2003).
  • For older publications, see my CV.
Last updated: Nov 2013