Assistant Professor of Materials Science and Engineering
N-241 Millennium Science Complex
Dr. Ismaila Dabo received his B.S. and M.S. in Mechanical Engineering from Ecole Polytechnique (France) in 2002 and 2004, and graduated with a Ph.D. in Materials Science and Engineering from the Massachusetts Institute of Technology (MIT) in 2008. His doctoral research under the supervision of Nicola Marzari was dedicated to predicting the electrical response of quantum systems embedded in electrochemical environments and to studying chemical poisoning in low-temperature fuel cells. After graduation, Ismaila Dabo became a postdoctoral researcher and then a permanent researcher at Ecole des Ponts ParisTech, University of Paris-Est (France). He joined the Department of Materials Science and Engineering at Penn State in 2013. His research and teaching interests are in the broad areas of materials modeling, electrochemistry, photochemistry, electronic-structure theories, continuum solvation theories, and the development and implementation of advanced materials simulation methods.
Dr. Dabo's group develops and uses quantum and multiscale computational methods to understand the performance of materials for energy conversion and storage.
Our primary focus is on studying electrochemical and photochemical cells (fuel cells, electrical batteries, electrochemical capacitors, solar fuel generators), which have become of utmost importance to global energy sustainability. Electrochemical and photochemical cells are among the most promising technology options to overcome the intermittency of wind and solar energies, and improve energy efficiency.
Our main expertise is in understanding chemical reactions and light-induced excitations at electrochemical and photochemical interfaces. This understanding requires the comprehensive description of the charge-transfer mechanisms that underlie most electrochemical and photochemical processes. To this end, we develop accurate and efficient quantum methods that overcome the main limitations of conventional effective-field approximations in describing charge-transfer phenomena, and we implement reliable multiscale methods to capture the critical influence of the electrode and electrolyte environments.
Our ultimate goal is to use the predictive power of these advanced computational methods to break down the complexity of materials problems and accelerate materials discovery in electrochemistry and photochemistry.
The group offers stimulating opportunities to work at the interface between materials science, physics, chemistry, and computer science on both fundamental and applied research in close connection with experiment.
The Nobel Prize in Chemistry 2013 awarded to Martin Karplus, Michael Levitt, Arieh Warshel for the development of multiscale models that combine quantum, classical, and continuum theories to describe complex chemical processes.
List of selected publications:
Himmetoglu B., Marchenko A., Dabo I., Cococcioni M., “Role of electronic localization in the phosphorescence of iridium sensitizing dyes”, Journal of Chemical Physics 137, 154309 (2012), DOI: 10.1063/1.4757286
Dabo I., “Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions”, Physical Review B 86, 035139 (2012), DOI: 10.1103/PhysRevB.86.035139
Andreussi O., Dabo I., Marzari N., “Revised self-consistent continuum solvation in electronic-structure calculations”, Journal of Chemical Physics 136, 064102 (2012), DOI: 10.1063/1.3676407
Dabo I., Ferretti A., Poilvert N., Li Y. L., Marzari N., Cococcioni M., “Koopmans’ condition for density-functional theory”, Physical Review B 82, 115121 (2010), DOI: 10.1103/PhysRevB.82.115121
Dabo I., Bonnet N., Li Y. L., Marzari N., “Ab-initio electrochemical properties of electrode surfaces”, Fuel cell science : theory, fundamentals, and biocatalysis edited by A. Wieckowski and J. Nørskov, Wiley (2010), ISBN: 978-0-470-41029-5
Giannozzi P., Baroni, S., Bonini N., Calandra M., Car R., Cavazzoni C., Ceresoli D., Chiarotti G. L., Cococcioni M., Dabo I., Dal Corso A., Fabris S., Fratesi G., de Gironcoli S., Gebauer R., Gerstmann U., Gougoussis C., Kokalj A., Lazzeri M., Martin-Samos L., Marzari N., Mauri F., Mazzarello R., Paolini S., Pasquarello A., Paulatto L., Sbraccia C., Scandolo S., Sclauzero G., Seitsonen A. P., Smogunov A., Umari, P., Wentzcovitch, R. M., “Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials”, Journal of Physics: Condensed Matter 21, 395502 (2009), DOI: 10.1088/0953-8984/21/39/395502
Dabo I., Kozinsky B., Singh-Miller N. E., Marzari N., “Electrostatics in periodic boundary conditions and real-space corrections”, Physical Review B 77, 115139 (2008), DOI: 10.1103/PhysRevB.77.115139
Dabo I., Wieckowski A., Marzari N., “Vibrational recognition of adsorption sites for CO on platinum and platinum-ruthenium surfaces”, Journal of the American Chemical Society 129, 11045-11052 (2007), DOI: 10.1021/ja067944u
A new strategy for designing anion exchange membranes was reported by Michael Hickner, the Walker Faculty Fellow in Penn State's Department of Materials Science and Engineering; and Gregory N. Tew, in the Department of Polymer Science and Engineering at the University of Massachussetts, Amherst; in the Journal of the American Chemical Society and highlighted in C&E News. More information>>
The photograph of the presentation shows, left to right, Peter Thrower, Hui-Ming Cheng (Chair, Asian Association of Carbon Groups), Wesley P. Hoffmann (Chair, American Carbon Society), Michio Inagaki, and Marc Monthioux (Chair, European Carbon Association).
The research of Materials Science and Engineering Associate Professor, Qing Wang, is included this month in Chemical & Engineering News (C&EN). Wang and the work of his research group are included in an article titled Increasing Capacity In Energy Storage.
Congratulations to Qing and his research group!
Researchers in the Department of Materials Science and Engineering (MATSE) at Penn State have published their work on the cover of the latest issue of ACS Macro Letters, a new journal in polymer science. Learn more>>
RESEARCH STORY A
The diversity of carbon materials currently available could not have been envisaged 40 years ago. As Editor-in-Chief of the major journal dealing with carbon materials, Thrower has faced developments that were simply not imagined when he started his Editorship. With recent discoveries in fullerenes, carbon nanotubes, graphene and graphane, there appears to be no limit to the diversity of carbon materials. Although these materials undoubtedly existed before they were recognised, they have now found specific applications in adsorption processes, strong composites, energy storage and biomaterials. They have exciting prospects for electronic devices and the realisation of these applications is one of the major current research challenges faced by materials scientists.
Dr. Thrower received his B.A., M.A. and Ph.D. degrees from Cambridge University, U.K. where he studied physics. He spent the first nine years of his career working at the U.K. Atomic Energy Research Establishment at Harwell before joining the Materials Science and Engineering Department at Penn State in 1969. At Harwell he studied the effects of neutron radiation damage to graphite, mostly using transmission electron microscopy. He continued his research on carbon materials at Penn State and was later appointed as Director of Graduate Studies for the department, a position he held for 14 years. In 1972 he was appointed an Associate Editor of CARBON, an international scientific research journal, and the following year was appointed Editor-in-Chief, a position that he still holds. He also served as Editor of the monograph series “Chemistry and Physics of Carbon” from 1973 to 1998, when he retired from Penn State. Thrower has published nearly 100 papers on carbon and graphite materials, focusing on radiation damage, oxidation and mechanical properties.
In 1989 Dr. Thrower started to teach a General Education course entitled “Materials in Today’s World”. The course was eventually taught to around 1000 students each semester and a book with the same title was written for the course. A third edition of the book was published early in 2009 with Dr. T.O. Mason (Northwestern Univ.) as co-author. The course is now taught throughout the world and brings the science and importance of materials to non-science majors.
Assistant Professor of Materials Science and Engineering
N-232 Millennium Science Complex
Roman Engel-Herbert received a Diploma in Physics from the Friedrich-Schiller University Jena, Germany. He later joined the Paul-Drude-Institute for Solid State Electronics for his graduate studies under the direction of Klaus H. Ploog and Thorsten Hesjedal and received a Ph.D. degree in Experimental Physics from the Humboldt University Berlin. He then followed an invitation to the University of Waterloo in Canada before he accepted a postdoc position in the Materials Department at the University of California Santa Barbara. Dr. Engel-Herbert joined the faculty of Materials Science and Engineering at Penn State University in 2010. His current research interests are the growth of binary and complex oxides using thin film deposition techniques and their integration with conventional semiconductors as well as the analysis of magnetic domain structures.
Research efforts are focused on the growth and characterization of oxide thin films. This class of materials has an unparalleled spectrum of physical properties which makes them very interesting for a variety of applications ranging from energy generation, sensors and actuators to memory and logic device concepts. The monolithic integration of oxide thin films to cross-couple different functionalities, novel interface phenomena, epitaxial stabilization of unfavorable phases and strain engineering provide additional degrees of freedom that are largely unexplored, which further extend the opportunities to tailor material properties. Although oxide films can be grown with high structural perfection, intrinsic material properties might be obscured by a high level of unintentional defects.
Molecular beam epitaxy (MBE) is the main synthesis method employed by this group. The system design facilitates the deposition of metal organic molecules and thus combines low energetic deposition techniques in a unique way, dubbed "Hybrid MBE". Stoichiometric control and suppression of defect formation during growth as well as doping strategies are addressed. Structural characterization methods encompass X-ray diffraction (XRD), atomic force microscopy (AFM) and transmission electron microscopy (TEM). Hall measurements and admittance spectroscopy are used for electrical characterization.
Another research area are magnetic domain structures in confined geometries with nanoscale dimensions. Domain arrangements, their formation and stability in the presence of an external magnetic field are studied by magnetic force microscopy. Current induced magnetization dynamics, such as spin transfer torque magnetization reversal and domain wall motion, are investigated using micromagnetic simulation. Magnetic nanostructures are building blocks of spin-electronic devices and the study of these phenomena is imperative for their successful application in the area of information technology.
Senior Research Associate and Associate Professor of Materials Science and Engineering
The Pennsylvania State University
Applied Research Laboratory
301 Applied Science Building
University Park, PA 16802
Technical Fellow, Materials Research
Alcoa Technical Center;
Adjunct Professor of Materials Science and Engineering,
The Pennsylvania State University
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