Dr. Patrick SIT

Ph.D in Physics, Massachusetts Institute of Technology, USA

Assistant Professor (School of Energy and Environment)

Dr. Patrick SIT

Contact Information

Office: AC1-B5426
Phone: +(852)-3442-6709
Fax: +(852)-3442-0688
Email: patrick.h.sit@cityu.edu.hk
Website: Joint Laboratory for Energy and Environmental Catalysis
Time slots for consultation

Research Interests

  • Solar cell systems
  • hydrogen-producing catalysts
  • water splitting catalysts
  • electron transfer
  • proton transfer
  • density functional theory
  • first-principles (ab initio) molecular dynamics

Dr. Patrick Sit is an assistant professor in the School of Energy and Environment at the City University of Hong Kong. He received his undergraduate degree in Physics from the University of Oxford and Ph.D in Physics from MIT. Prior to joining CityU, he was an associate research scholar in the Department of Chemistry at Princeton University and a post-doctoral associate in the Department of Chemistry at the University of Pennsylvania.

Research Interests:

Dr. Patrick Sit is interested in applying state-of-the-art first-principles (ab initio) simulation methods and developing novel computational methodologies to study fundamental reaction processes in energy-related systems. Current projects include study and design of

  • Photovoltaic (solar cell) systems
  • Hydrogen-producing catalysts for fuel cell applications
  • Water-splitting catalysis at the semiconductor-water interface

Positions available

There are currently openings for postdoctoral associates, postgraduate students and research assistants. Experience in first-principles (ab initio) methods and/or molecular dynamics simulations is a plus but not required. Effective written and oral communication skills in English are essential. Postdoctoral associate candidates must have a Ph.D degree in Physics, Chemistry, Materials Science, or a related field at the time of hire. Candidates for postgraduate studentships or research assistant positions must have a Master's or Bachelor's degree in Physics, Chemistry, Materials Science, or a related field at the time of hire.
Successful candidates will conduct research in the computational quantum mechanical study of photovoltaic and electrocatalytic systems with applications in energy. Interested individuals are encouraged to submit their CV to Dr. Patrick Sit, patrick.h.sit@cityu.edu.hk . Review of applications will begin immediately and will continue until the positions are filled. Inquires about the positions should also be sent to Dr. Patrick Sit.

City University of Hong Kong is an equal opportunity employer and we are committed to the principle of diversity. We encourage applications from all qualified candidates, especially applicants who will enhance the diversity of our staff.


Peer-review articles

  • A. J. Webster, C. M. Mueller, N. P. Foegen, P. H.-L. Sit, E. D. Speetzen, D. W. Cunningham, J. S. D'Acchioli, "Oxidation states "naturally": A Natural Bond Orbital method for determining transition metal oxidation states" Polyhedron (2015 in press)
  • L. Zhang, P. H.-L. Sit, “Ab initio study of interaction of water, hydroxyl radicals and hydroxide ions with CH3NH3PbI3 and CH3NH3PbBr3 surfaces”, J. Phys. Chem. C 119, 22370 (2015).
  • J. Chen, P. H.-L. Sit, "Ab initio study of the structural properties of acetonitrile–water mixtures", Chem. Phys. 457, 87 (2015).
  • J. A. H. Dreyer, H. K. Grossmann, J. Chen, T. Grieb, B. B. Gong, P. H.-L. Sit, L. Madler, W. Y. Teoh, "Preferential oxidation of carbon monoxide over Pt-FeOx/CeO2 synthesized by two-nozzle flame spray pyrolysis", J. Catal. 329, 248 (2015).
  • J. T. Okada, P. H.-L. Sit, Y. Watanabe, B. Barbiellini, T. Ishikawa, Y. J. Wang, M. Itou, Y. Sakurai, A. Bansil, R. Ishikawa, M. Hamaishi, P.-F. Paradis, K. Kimura, T. Ishikawa, S. Nanao, "Visualizing the mixed bonding properties of liquid boron with high-resolution X-ray Compton scattering", Phys. Rev. Lett., 114, 177401 (2015).
  • J. Chen, Y-F. Li, P. H.-L. Sit, A. Selloni, "Chemical dynamics of the first proton-coupled electron transfer of water oxidation on TiO2 anatase", J. Am. Chem. Soc., 135, 18774 (2013)
  • P. H.-L. Sit, R. Car, M. H. Cohen, and A. Selloni, “Oxygen tolerance of an in-silico-designed bio-inspired hydrogen-evolving catalyst in water”, Proc. Natl. Acad. Sci. U.S.A. 110, 2017 (2013).
  • P. H.-L. Sit, M. H. Cohen, and A. Selloni, “Interaction of oxygen and water with the (100) surface of pyrite: Mechanism of sulfur oxidation”, Journal of Physical Chemistry Letters 3, 2490 (2012).
  • J. T. Okada, P. H.-L. Sit, Y. Watanabe, T. Ishikawa, Y. J. Wang, B. Barbiellini, A. Bansil, T. Masaki, P.–F. Paradis, M. Itou, Y. Sakurai, K. Kimura, T. Ishikawa. and S. Nanao, “Persistence of covalent bonding in liquid silicon probed by inelastic x-ray scattering”, Physical Review Letters 108, 06702 (2012).
  • P. H.-L. Sit, R. Car, M. H. Cohen, and A. Selloni, “Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations”, Inorganic Chemistry 50, 10259 (2011).
  • P. H.-L. Sit, F. Zipoli, J. Chen, R. Car, M. H. Cohen, and A. Selloni, “Oxidation state changes and electron flow in enzymatic- and electro-catalysis through Wannier-function analysis”, Chemistry - A European Journal 17, 12136 (2011).
  • P. H-L. Sit, A. Migliore, M. Ho and M. L. Klein, “Quantum and Quantum Mechanical/Molecular Mechanical studies of the iron-dioxygen intermediates and proton transfer in superoxide reductase”, Journal of Chemical Theory and Computation 6, 2896 (2010).
  • A. Migliore, P. H.-L. Sit and M. L. Klein, “Evaluation of electronic coupling in transition-metal systems using DFT: Application to the hexa-aquo Fe2+/3+ redox couple”, Journal Chemical Theory and Computation 5, 307 (2009).
  • P. H.-L. Sit, C. Bellin, B. Barbiellini, D. Testemale, J.-L. Hazemann,, T. Buslaps, N. Marzari and A. Shukla, “Hydrogen bonding  and coordination in  normal and supercritical water from X-ray inelastic scattering”, Physical Review B 76, 245413 (2007).
  • D. A. Scherlis, M. Cococcioni, P. H.-L. Sit, N. Marzari, “Simulation of heme using DFT + U: A step toward accurate spin-state energetics”, Journal Physical Chemistry B. 111, 7384 (2007). 
  • P. H.-L. Sit, Matteo Cococcioni and Nicola Marzari, “Car–Parrinello molecular dynamics in the DFT + U formalism: Structure and energetics of solvated ferrous and ferric ions”, Journal of Electroanalytical Chemistry, 607, 107 (2007).
  • P. H.-L. Sit, Matteo Cococcioni and Nicola Marzari, “Realistic, quantitative descriptions of the electron-transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics”, Physical Review Letters 97, 028303 (2006).
  • P. H.-L. Sit and Nicola Marzari, “Static and dynamics properties of heavy water at ambient conditions from first-principles molecular dynamics”, Journal of Chemical Physics 122, 204510 (2005).

Book Chapter

  • P. H.-L Sit, A. Migliore, M. L. Klein and N. Marzari. “Quantitative description of electron-transfer reactions” in Fuel Cell Science: Theory, Fundamentals and Bio-Catalysis, edited by A. Wieckowski and J. Norskov, John Wiley & Sons, Inc. (Oct 2010).

Selected Awards and Honours

  • The Croucher Foundation Scholarship
  • Presidential Fellowship, MIT
  • Collington Prize, Oxford
  • Lee Shau Kee Scholarship