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David Grills

David Grills


Chemistry Division
Building 555
Brookhaven National Laboratory
P.O. Box 5000
Upton, NY 11973-5000

Phone: (631) 344-4332
FAX:    (631) 344-5815

Artificial Photosynthesis
Electron- and Photo-Induced Processes for Molecular Energy Conversion

Research Interests

Photochemistry and radiation chemistry of transition metal complexes and organometallic compounds in conventional solvents, supercritical fluids and ionic liquids, relevant to applications in solar fuels production and catalysis. Transient spectroscopic techniques (UV-visible and time-resolved infrared (TRIR)) on fast and ultrafast timescales. Photochemical CO2 reduction and small molecule activation. Development of advanced spectroscopic methods for mechanistic investigations. For example, the coupling of TRIR spectroscopy with pulse radiolysis.


Ph.D., Inorganic Photochemistry - University of Nottingham, Nottingham, UK, 1999.
B.Sc., Chemistry - University of Nottingham, Nottingham, UK, 1995.

Professional Employment

Chemist, Brookhaven National Laboratory, 2012-present
Associate Chemist, Brookhaven National Laboratory, 2008-2012
Assistant Chemist, Brookhaven National Laboratory, 2006-2008
Postdoctoral Research Associate, Brookhaven National Laboratory, 2003-2006
Postdoctoral Research Associate, University of Nottingham/Rutherford Appleton Laboratory, UK, 1999-2003


F. S. Kipping Scholarship, University of Nottingham
Zeneca Award, University of Nottingham
University Exhibition/Boots Drummond Memorial Prizes, University of Nottingham

Selected Professional Activities

Co-organizer of a 244th ACS National Meeting Symposium: "Green Chemistry for Energy and Fuels", Division of Energy and Fuels, Philadelphia, PA, August 19-23rd, 2012.

Panel member at the NSF Workshop "Reversing Global Warming: Chemical Recycling and Utilization of CO2", University of Southern California, Los Angeles, CA, July 9-10th, 2008

Representative Publications

  1. Kinetics and Thermodynamics of Small Molecule Binding to Pincer-PCP Rhodium(I) Complexes,  Doherty, M. D.; Grills, D. C.; Huang, K.-W.; Muckerman, J. T.; Polyansky, D. E.; van Eldik, R.; Fujita, E. Inorg. Chem.  submitted.
  2. Isolation and X-ray Structures of Four Rh(PCP) Complexes Including a Rh(I) Dioxygen Complex with a Short O-O Bond,  Hayashi, Y.; Szalda, D. J.; Grills, D. C.; Hanson, J.; Huang, K.-W.; Muckerman, J. T.; Fujita, E. Polyhedron, submitted.
  3. Application of External-Cavity Quantum Cascade Infrared Lasers to Nanosecond Time-Resolved Infrared Spectroscopy of Condensed-Phase Samples Following Pulse Radiolysis,  Grills, D. C.; Cook, A. R.; Fujita, E.; George, M. W.; Preses, J. M.; Wishart, J. F. Appl. Spectrosc. 2010, 64, 563-570.
  4. New Directions for the Photocatalytic Reduction of CO2: Supramolecular, scCO2 or Biphasic Ionic Liquid-scCO2 Systems,  Grills, D. C.; Fujita, E. J. Phys. Chem. Lett. 2010, 1, 2709-2718.
  5. Toward More Efficient Photochemical CO2 Reduction: Use of scCO2 or Photogenerated Hydrides,  Doherty, M. D.; Grills, D. C.; Muckerman, J. T.; Polyansky, D. E.; Fujita, E. Coord. Chem. Rev. 2010, 254, 2472-2482.
  6. New Catalysts for the Photochemical Reduction of CO2 in Supercritical CO2,  Grills, D. C.; Doherty, M. D.; Fujita, E. Prepr. Pap.-Am. Chem. Soc., Div. Fuel Chem. 2010, 55, 55-56.
  7. Synthesis of Fluorinated ReCl(4,4′-R2-2,2′-bipyridine)(CO)3 Complexes and Their Photophysical Characterization in CH3CN and Supercritical CO2,  Doherty, M. D.; Grills, D. C.; Fujita, E. Inorg. Chem. 2009, 48, 1796-1798.
  8. Selective Decarbonylation by a Pincer PCP-Rhodium(I) Complex,  Huang, K.-W.; Grills, D. C.; Han, J. H.; Szalda, D. J.; Fujita, E. Inorg. Chim. Acta 2008, 361, 3327-3331.
  9. Metal-Dependent Reactivity Differences for Transients Formed by Flash Photolysis of (PNP)M(CO), M = Co and Rh,  Rimmer, R. D.; Grills, D. C.; Fan, H.; Ford, P. C.; Caulton, K. G. J. Am. Chem. Soc. 2007, 129, 15430-15431.
  10. Direct Measurements of Rate Constants and Activation Volumes for the Binding of H2, D2, N2, C2H4, and CH3CN to W(CO)3(PCy3)2: Theoretical and Experimental Studies with Time-Resolved Step-Scan FTIR and UV-Vis Spectroscopy,  Grills, D. C.; van Eldik, R.; Muckerman, J. T.; Fujita, E. J. Am. Chem. Soc. 2006, 128, 15728-15741.
  11. Kinetic Studies of the Photoinduced Formation of Transition Metal-Dinitrogen Complexes Using Time-Resolved Infrared and UV-Vis Spectroscopy,  Grills, D. C.; Huang, K.-W.; Muckerman, J. T.; Fujita, E. Coord. Chem. Rev. 2006, 250, 1681-1695.
  12. Carbon-to-Metal Hydrogen Atom Transfer: Direct Observation Using time-Resolved Infrared Spectroscopy,  Zhang, J.; Grills, D. C.; Huang, K.-W.; Fujita, E.; Bullock, R. M. J. Am. Chem. Soc. 2005, 127, 15684-15685.