Friend lab - Department of Chemistry and Chemical Biology Division of Engineering and Applied Science

Dr. Jan Haubrich

Postdoctoral Researcher
School of Engineering and Applied Sciences/
Department of Chemistry and Chemical Biology
Harvard University

Mallinckrodt B22
12 Oxford St.
Cambridge, MA 02138
email: haubrich AT fas.harvard.edu
Tel: +1-617-495-3331
Fax: +1-617-496-8410

CV

I finished my Diploma in Chemistry in May 2005 at the Institute for Physical and Theoretical Chemistry at the University of Bonn where I studied under supervision of Prof. Dr. S.D. Peyerimhoff the electronic spectra and structural properties of carbon clusters that can be found for instance in interstellar space and are extensively investigated in astrophysics. To characterize the structures and UV/VIS spectra I employed a variety of theoretical methods, primarily highly-correlated Multi-Reference Configuration Interaction (MR-CI, Diesel program package by Michael Hanrath and Bernd Engels, Bonn) and Coupled Cluster (CC).
Thereafter I joined the group of Prof. K. Wandelt in the same institute to perform studies of catalytic systems by combining experimental methods with sophisticated theoretical simulations. Using a set of experimental methods like for example High-Resolution Electron Energy Loss Spectroscopy (HREELS ) and Temperature Programmed Reaction Spectroscopy (TPRS) my projects focused on the identification of complex adsorption structures of multifunctional molecules (acrolein, crotonaldehyde, prenal or alkenes like ethene, propene or butene and butadienes) on metal (Pd, Pt, Cu) and alloy surfaces (various Pd-Sn and Pt-Sn or Cu-Pt alloys), which is a prequisite to understand the reaction mechanisms of their selective hydrogenation in catalysis.
Owing to a French-German collaboration that just started simultaneously with my PhD research, I was able to study the vibrational properties of these systems using density functional theory, too. For this reason I spend several months in the group of Prof. P. Sautet at the Ecolé Normale Supérieur de Lyon. This turned out to be the crucial point, since without the corresponding DFT simulations of HREEL spectra and physical properties no reliable analysis could have been made. Moreover, the combination of DFT and vibrational spectroscopy allowed a detailed understanding of the changes of vibrational properties associated with the alloying effects of Pt and Pt-Sn surface alloys, and finally lead to new insights on the bonding of multifunctional molecules on metal surfaces. In particular, my research showed that the interaction strength (energy) of a molecule clearly governs the obserbed vibrational shifts, but can be evidence trends very different from the adsorption energy if the catalyst is for instance modified by alloying. I finished my PhD with the defense on May 4th 2007.
The success of this project was possible only by the collaboration of a number of coworkers, of whom I want to thank especially David Loffreda (ENS Lyon) for his efforts in getting problems solved and his excellent team work.

Research Interest

I am interested in a variety of fields and posses strong backgrounds in both experimental (HREELS, IR, XPS, UPS, TPD/TPRS/QMS, LEED, AES, QMB, PES) and theoretical methods (DFT, CC, MR-CI, CAS, HF):

1. Heterogeneous Catalysis: synthesis and characterization (structural, electronic and chemical properties) of catalysts, evaluation of catalytic performance; catalytic reaction mechanisms, etc.
2. Surface Science: surface physics and chemistry, analytic techniques like high-pressure setups (fo exmaple HP-XPS or PM-IRAS, or reactors for kinetic experiments)
3. Materials Science: synthesis, characterization and applications of new materials (alloys, oxides and model catalysts)

Present Projects


In my present work as postdoc in this group my studies focus on the reactivity on oxide surfaces like for instance titania, which are not only of importance in environmental and atmospheric chemistry, but are also important supports or even themselves efficient catalysts. This work is performed together with Dr. Lauren Benz and Ryan Quiller. Recent experiments included studies of the interaction and reactivity of NO2 on TiO2 at high pressures (up to several hunderd mtorr) which were performed on a sophisticated HP-XPS experiment at the Advanced Light Source (ALS) of the Lawrence Berkeley National Lab (LBNL) in California (in preparation). Further projects involve the reactivity of volative organic compounds and environmental pollutants on such oxide surfaces. Also the influence of water on these reactions is in the focus of the present work since atmospheric chemistry involves high humidities and thus can affect the remediation of such pollutants. These studies are being carried out mainly with HP-XPS and IR spectroscopies, but I also employ DFT to characterise the physcial (structures, vibrational and core-level spectra, STM simulations) and chemical properties (adsorption behavior and reactivity) of these systems.

Selected Publications

  • M. Mühlhäuser, J. Haubrich, S.D. Peyerimhoff (2004): "The
    Electronic Spectra of linear HC9H+", Int. J. of Quant. Chem. 100,
    53-58.
  • J. Haubrich, M. Mühlhäuser, S.D. Peyerimhoff (2004): "A
    comparative MRD-CI Study of the Electronic Spectrum of linear and
    cyclic C8+ Clusters", J. Mol. Spec. 228, 31-37.
  • B. Graewe, A. Rang, C. A. Schalley, J. Haubrich, J. Bargon (2006):
    "First Gravimetric Detection Of Ethene Utilizing
    Metallo-Supramolecular Macrocycles As Sensor-Active Substances",
    Sens. and Act. B: Chemical, B119, 302-307.
  • J. Haubrich, D. Loffreda, F. Delbecq, Y. Jugnet, P. Sautet, A.
    Krupski, C. Becker, K. Wandelt (2006): "Determination of the
    Crotonaldehyde Structures on Pt and PtSn Surface Alloys from a
    Combined Experimental and Theoretical Study", Chem. Phys. Lett.,
    433, 188-192.
  • J. M. Essen, J. Haubrich, C. Becker, K. Wandelt (2007):
    "Adsorption of Ethene on Pt(111) and two ultra-thin Pt-Sn surface
    alloys studied with HREELS and DFT", Surf. Sci. 601, 3472-3480.
  • C. Breinlich, J. Haubrich, C. Becker, F. Delbecq, A. Valcarcel, K.
    Wandelt (2007): "Hydrogenation of 1,3-butadiene on Pd(111) and
    PdSn/Pd(111) surface alloys", J. Catal. 251, 123-130.
  • J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, A.
    Krupski, C. Becker, K. Wandelt (2008): "Adsorption and Vibrations
    of alpha,beta--unsaturated Aldehydes on pure Pt and Pt-Sn Alloy
    (111) Surfaces: I. Prenal", J. Phys Chem. C 112, 3701-3718.
  • J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, A.
    Krupski, C. Becker, K. Wandelt: "Adsorption and Vibrations of
    alpha,beta--unsaturated Aldehydes on pure Pt and Pt-Sn Alloy (111)
    Surfaces: II. Crotonaldehyde", J. Phys Chem. C, in preparation.
  • J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, A.
    Krupski, C. Becker, K. Wandelt, "Adsorption and Vibrations of
    alpha,beta--unsaturated Aldehydes on pure Pt and Pt-Sn Alloy (111)
    Surfaces: III. Comparison", J. Phys Chem. C, in preparation. .
  • C. Becker, J. Haubrich, , K. Wandelt, F. Delbecq, D. Loffreda, P.
    Sautet: "New insights in the role of alloying on chemisorption:
    alkenes on Pt(111) and Pt-Sn surface alloys", submitted.
  • M. Konduru, Y. Jugnet, J. Haubrich, C.Becker, D. Loffreda:
    "Reactivity and hydrogenation of 1,3-methyl-2-butenal on Pt(111)
    and Pt3Sn(111) investigated by PM-RAIRS and DFT calculations", J.
    Catal., in preparation.

Still some open questions?

If you are interested in learning more about me or my recent projects, please feel free to visit my homepage at the University of Bonn, My Personal Webpage (Be reminded that these contents are independent from this webpage), or send me an email!