Resume

• 2012

  American Institute of Chemical Engineers

  Materials Science

  Research

  Chemistry

  Heterogeneous Catalysis

  Sailing

  Reaction Engineering

  Organic Chemistry

  Biofuels

  Density Functional Theory

  Surface Chemistry

  Nanotechnology

  Characterization

  Microkinetic Modeling

  Nanomaterials

  Catalysis

  Science

  Laboratory

  Surface Science

  Chemical Engineering

  Water-Mediated Proton Hopping on an Iron Oxide Surface

  Prof. Flemming Besenbacher

  Prof. Manos Mavrikakis

  Erik Lægsgaard

  Stefan Wendt

  Wilhelmine Kudernatsch

  Felix Rieboldt

  Ralf Bechstein

  Guowen Peng

  Lindsay Merte

  Water-Mediated Proton Hopping on an Iron Oxide Surface

  Jesper Nerlov

  Manos Mavrikakis

  Interaction of carbon dioxide with Cu overlayers on Pt(111)

  Mg rechargeable batteries (MgRBs) represent a safe and high-energy battery technology but suffer from the lack of suitable cathode materials due to the slow solid-state diffusion of the highly polarizing divalent Mg ion. Previous methods improve performance at the cost of incompatibility with anode/electrolyte and drastic decrease in volumetric energy density. Herein we report interlayer expansion as a general and effective atomic-level lattice engineering approach to transform inactive intercalation hosts into efficient Mg storage materials without introducing adverse side effects. As a proof-of-concept we have combined theory

  synthesis

  electrochemical measurement

  and kinetic analysis to improve Mg diffusion behavior in MoS2

  which is a poor Mg transporting material in its pristine form. First-principles simulations suggest that expanded interlayer spacing allows for fast Mg diffusion because of weakened Mg-host interactions. Experimentally

  the expansion was realized by inserting a controlled amount of poly(ethylene oxide) into the lattice of MoS2 to increase the interlayer distance from 0.62 nm to up to 1.45 nm. The expansion boosts Mg diffusivity by 2 orders of magnitude

  effectively enabling the otherwise barely active MoS2 to approach its theoretical storage capacity as well as to achieve one of the highest rate capabilities among Mg-intercalation materials. The interlayer expansion approach can be leveraged to a wide range of host materials for the storage of various ions

  leading to novel intercalation chemistry and opening up new opportunities for the development of advanced materials for next-generation energy storage.

  Interlayer-expanded molybdenum disulfide nanocomposites for electrochemical magnesium storage.

  Stanko Brankovic

  Qiuyi Yuan

  Novel 2D RuPt Core-Edge Nanocluster Catalyst for CO Electro-oxidation

  Mavrikakis M.

  Dumesic J.A.

  Kandoi S.

  Gokhale A.A

  Astrid Boisen

  Trends in low-temperature water–gas shift reactivity on transition metals

  Bert Chandler

  Christopher J. Pursell

  johnny saavedra

  Science

  The critical role of water at the gold-titania interface in catalytic CO oxidation

  A van der Waals (vdW) corrected density functional theory (DFT) study of the methanol-to-DME reaction on H-ZSM-5 is conducted for both the associative and the dissociative pathways. Calculations are performed for four different active site locations corresponding to Al sitings in sinusoidal and straight channels

  and their intersections in the MFI zeolite framework. The Gibbs free energy landscape along the reaction paths computed for a typical set of conditions shows that the associative route is preferred regardless of Al siting

  but a transition in the mechanism from associative to dissociative is observed at higher temperatures. The crossover temperature

  however

  is not identical for the various active site locations

  resulting in a temperature range over which both mechanisms are active. This observation may explain why methoxy

  the key intermediate along the dissociative pathway

  has been observed spectroscopically

  whereas kinetic analysis points to dominant contributions of the associative pathway under similar conditions. Pore confinement effects largely contribute to transition state stabilization and have a significant impact on the reaction mechanism. The effect of acidity on kinetic performance is also tested by the substitution of three different heteroatom dopants (Al

  Ga

  In) at the active sites

  but only a minor transition state energy variation was observed. The fundamental information obtained in this study contributes to a better understanding of the complex interplay between pore confinement

  acidity

  and reaction conditions

  and their effect on pathway selectivity. This knowledge can be utilized to either optimize DME production from methanol or facilitate the production of desired hydrocarbons in the methanol-to-hydrocarbon (MTH) process

  which requires DME formation to initiate the conversion.

  Computational Assessment of the Dominant Factors Governing the Mechanism of Methanol Dehydration over H-ZSM-5 with Heterogeneous Al Distribution

  Christopher Pursell

  Rachel Korkosz

  Shane Kendell

  Bert Chandler

  NaBr Poisoning of Au/TiO2 Catalysts: Effects on Kinetics

  Poisoning Mechanism

  and Estimation of the Number of Active Sites

  Lars

  Grabow

• 2003

  University of Wisconsin-Madison

  Stanford University

  University of Houston

  • Performed density functional theory (DFT) calculations using\nvarious supercomputing facilities.\n• Programmed advanced microkinetic models based on DFT\nderived parameters.\n• Prepared various binary alloy catalysts and conducted kinetic\nexperiments for benzene hydrogenation.\n\nProjects include:\n• Methanol synthesis on Cu surfaces\n• Water gas shift reaction\n• CO oxidation\n• FeO bilayers on Pt(111) and Pd(111) as model oxide catalysts\n• Functionalization of GaN with organic molecules

  University of Wisconsin-Madison

  Dan Luss Associate Professor of Chemical and Biomolecular Engineering & Chemistry

  Houston

  TX

  University of Houston

  PhD

  PhD Thesis: “Water-Gas-Shift Reaction and Methanol Synthesis on Pt and Cu Surfaces” under the supervision of Prof. M. Mavrikakis

  Chemical Engineering

  Hoofers Sailing Club

• 2002

  Aventis Pharma Deutschland GmbH

  • Developed chemometric models using multivariate data\nanalysis tools that could be used for online NIR measurement\nin lab and pilot plant scale.\n• Experimentally explored process variants for the purification of\nwaste water by rectification.\n• Studied the influence of mixing parameters (stirrer speed

  \nstirrer shape etc.) in a batch reactor on the reaction behavior.\n• Designed and built a laboratory scale continuous plug flow\nreactor unit for the production of an active pharmaceutical\ningredient.

  Aventis Pharma Deutschland GmbH

  Associate Professor of Chemical and Biomolecular Engineering & Chemistry

  University of Houston

  Research Associate

  Stanford University

  English

  German

  Danish

  ICC Travel Award

  North American Catalysis Society

  Young Scientist Award

  15th International Congress on Catalysis (ICC)

  Teaching Excellence Award

  Cullen College of Engineering

  University of Houston

  DOE Early Career Award

  U.S. Department of Energy

  NSF CAREER Award

  National Science Foundation (NSF)

• 2001

  University of Wisconsin-Madison

  • Investigated the reaction mechanism of the water gas shift\nreaction by means of density functional theory calculations.

  University of Wisconsin-Madison

  University of Houston

  Houston

  Texas Area

  Assistant Professor of Chemistry

  Current projects at the Center for Atomic-scale Materials Design:\n\n• Effect of surface coverage on catalytic activity\n• Hydrogen desulfurization catalysts (MoS2

  CoMoS

  NiMoS)\n• Theoretical design of C-N coupling catalysts (e.g. for HCN and\nmethylamine synthesis)

  Technical University of Denmark

• 2000

  University of Stuttgart

  Technical University of Denmark

  • Developed a computer program with graphic user interface for\nthe quantitative analysis of NMR spectra. The NMR spectra\nwere used to study reaction kinetics in aqueous formaldehyde\nand methanol mixtures.

  University of Stuttgart

  University of Houston

  Houston

  Texas Area

  Assistant Professor of Chemical and Biomolecular Engineering

• 1997

  Stiftsgymnasium

  Diplom

  Thesis: “First Principles Study of the Water Gas Shift Reaction on Platinum based Catalysts” under the supervision of Prof. M. Mavrikakis and Prof. G. Eigenberger.\nPassed with distinction

  Verfahrenstechnik / Chemical Engineering