Yijia Gu, a Ph.D. student working in...
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
Suzanne Mohney has been a Professor of Materials Science and Engineering since 2004 and holds the title of Professor of Electrical Engineering. Prior to 2004, she was an Associate or Assistant Professor at Penn State. She earned a Ph.D. in Materials Science at the University of Wisconsin in 1994 and a B.S.Ch.E. summa cum laude from Washington University in St. Louis in 1987. She has been a recipient of research awards from The Electrochemical Society and the Penn State College of Earth and Mineral Science, as well as an award for outstanding teaching from the College. She currently serves as the Editor-in-Chief of the TMS-IEEE Journal of Electronic Materials.
Our research group investigates electronic and photonic materials. Many of our projects focus on metal/semiconductor contacts for electronic and optoelectronic devices. We are also investigating semiconductor nanowires for nanoscale electronics and quantum dots for more efficient white lighting. In addition, we study metallic thin films for interconnects, electronic packaging, and microelectromechanical systems (MEMS).
The metal/semiconductor contacts we study are an essential part of electronic and optoelectronic devices, including transistors, laser diodes, and solar cells. Controlled metallurgical reactions between the contact metals and the semiconductor are required to engineer the electrical properties of the contacts. On the other hand, uncontrolled reactions can result in nonuniform contacts and poor thermal stability during processing, packaging, or long-term operation. Through an examination of the thermodynamics and kinetics governing interfacial reactions, contacts with greatly improved thermal stability, uniformity, and electrical performance can be designed. This work also involves study of current transport in the contacts and materials characterization using techniques such as transmission electron microscopy, Auger depth profiling, and atomic force microscopy. We work with many families of semiconductors, some of which have been commercialized and others that are in the early stages of development. These materials include III-V compound semiconductors, GaN, SiC, and Si.
Our research on semiconductor nanowires and quantum dots, MEMS, and novel semiconductors is very interdisciplinary, involving collaborations with faculty in electrical engineering, physics, chemical engineering, and other materials disciplines. We also frequently work with researchers from government laboratories and industry.
Distinguished Professor of Metallurgy and
Energy and Geo-environmental Engineering
208 Steidle Building
T. C. Mike Chung
Professor of Materials Science and Engineering
325 Steidle Bldg.
Professor Chung obtained his B. S. in Chemistry from Chung Yuan University (Taiwan) in 1976. He came to the U. S. for his graduate study in the Department of Chemistry, University of Pennsylvania in 1979. After finishing his Ph.D work in 1982 on conducting polymers (with Professor A. J. MacDiarmid, Nobel Laureate), he spend two years as a Research Scientist at Institute for polymers and Organic Solids (with Professor Alan J. Heeger, Nobel Laureate), University of California, Santa Barbara. Between 1984 and 1989, he was a Senior Research Staff in Corporate Research, Exxon Company. In 1989 he joined the faculty of the Pennsylvania State University as an associate professor and became professor of Polymer Science in the Department of Materials Science and Engineering in 1993. He is author of about 200 professional publications, including 2 books and 45 U.S. patents.
Professor Chung is interested in the development of new polymer chemistry that can lead to new materials with unique chemical and physical properties for applications. In his recent research activities, he has been focusing on the technologies relative to energy and environmental issues. Several current research projects include (a) functionalization of polyolefins (PE, PP, EP, etc.) via the combination of metallocene catalysts and reactive comonomers and chain transfer agents to prepare polyolefins containing side-chain or chain-end functional groups, (b) synthesis of long chain branched polyolefin, including i-PP and s-PS, and studying their thin film processing, (c) studying control radical polymerization based on new functional borane/oxygen initiators to prepare functional fluoropolymers, (d) developing new energy storage technology on the polymer thin film capacitors with high energy density, high power density, and low loss, (e) studying new polyolefin-based ion conductors that show high ion conductivity, good fuel selectivity, long term stability, and cost effective, (f) investigating new polyolefin-based oil superabsorbent (oil-SAP) for oil spill recovery, (g) synthesizing boron substituted carbon (B/C) materials and doped derivatives for hydrogen storage. My group at Penn State is recognized as a leading research group in the functionalization of polyolefin and fluoropolymers with more than 180 papers and 50 US and international patents published in the past 20 years.
In light of the 2010 BP disaster in Gulf of Mexico and the 2011 Exxon oil spill in Yellowstone river, showing no effective technology for recovering oil spills and preventing pollution in the air and water, we have recently developed a new polyolefin-based oil super-absorbent polymer (oil-SAP) that exhibits high oil absorption capability (up to 50 times of its weight), fast kinetics, easy recovery from water surface, and no water absorption. The recovered oil/oil-SAP solid is suitable for regular refining process (no pollutants and no wastes). This cost effective new oil-SAP technology shall dramatically reduce the environmental impacts from oil spills and recover most of precious natural resource.
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