Research Interests

Prof. 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 and environmentally-related problems. Current interests include:

• Density functional theory and first-principles (ab initio) molecular dynamics study and development of catalysts for energy storage and conversion.
• Stability and surface reactions of the hybrid inorganic-organic perovskite materials.
• Graphite intercalation compounds in dual-ion batteries.
• Redox chemistry of transition metal-containing compounds.
• Ab initio molecular dynamics study of structural and dynamical properties of liquid systems.
• Development of novel first-principles methodologies towards more accurate and efficient study of redox and electron-transfer processes

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 Prof. 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 Prof. 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.

Publications

Peer-review articles

• C. Ku, P.H.-L. Sit “Oxidation-state constrained density functional theory for the study of electron-transfer reactions”J. Chem. Theory Comput. 15, 4781 (2019).
• W. Zhou, W. Y. Tong, Y. Wang, D. Y. W. Yu, P.H.-L. Sit “Joint theoretical and experimental study on the effects of the salts in the graphite-based dual-ion batteries” J. Phys. Chem. C 123, 18132 (2019).
• X. Lv, C. Hu, J. Shang, P. H.-L. Sit, F. L. Y. Lam, W.Y. Teoh “Enhanced photoelectrochemical charge transfer on Mn-doped CdS/TiO2 nanotube arrays: The roles of organic substrates” Catal. Today 335, 468 (2019).
• X. Lv, I. Rodriguez, C. Hu, J. Shang, P.H.-L. Sit, C. Ye, G. Oskam, W. Y. Teoh “Modulated anodization synthesis of Sn-doped iron oxide with enhanced solar water splitting performance” Mater. Today Chem. 12, 7 (2019).
• J. Chen, P. H.-L. Sit, “Thermodynamic properties of hydrogen-producing cobaloxime catalysts: a density functional theory analysis” ACS Omega 4, 582 (2019).
• L. Zhang, P. H.-L. Sit, “Ab initio study of the dynamics of electron trapping and detrapping processes in the CH3NH3PbI3 perovskite” J. Mater. Chem. A 7, 2135 (2019).
• B. Su, J. Zhang, M. Fujita, W. Zhou, P. H.-L. Sit, D. Y. W. Yu “Na2SeO3: A Na-ion battery positive electrode material with high capacity” J. Electrochem. Soc. 166, A5075 (2019).
• J. Zhang, B. Su, A. Kitajou, M. Fujita, Y. Cui, M. Oda, W. Zhou, P. H.-L.Sit, D. Y. W. Yu, “Activating abnormal capacity in stoichiometric NaVO3 as cathode material for sodium-ion battery” J. Power Sources 400, 377 (2018).
• J. Chen, P. H.-L. Sit, “Ab initio study of ligand dissociation/exchange and the hydrogen production process of the Co(dmgH)2(py)Cl cobaloxime in the acetonitrile-water solvent” Catalysis Today. 314, 179 (2018).
• Y. She, J. Chen, C. Zhang, Z. Lu, M. Ni, P. H.-L. Sit, M. K. Leung, “Nitrogen-doped graphene derived from ionic liquid as metal-free catalyst for oxygen reduction reaction and its mechanisms” Appl. Energy. 225, 513 (2018).
• F. Xu, J. Chen, S. Kalytchuk, L. Chu, Y. Shao, D. Kong, K.-H. Chu, P. H.-L.Sit, W. Y. Teoh, “Supported gold clusters as effective and reusable photocatalysts for the abatement of endocrine-disrupting chemicals under visible light”, J. Catal. 354, 1-12 (2017).
• J. Chen, P. H.-L. Sit, “Density functional theory and Car–Parrinello molecular dynamics study of the hydrogen-producing mechanism of the Co(dmgBF2)2 and Co(dmgH)2 cobaloxime  complexes in acetonitrile–water solvent” J. Phys. Chem. A 121, 3515 (2017).
• L. Zhang, P. H.-L. Sit, “Ab initio study of the role of iodine in the degradation of CH3NH3PbI3” J. Mater. Chem. A. 5, 45, 23976 (2017).
• J. A. Dreyer, P. Li, L. Zhang, G. K. Beh, R. Zhang, P. H.-L. Sit, W. Y. Teoh, “Influence of the oxide support reducibility on the CO2 methanation over Ru-based catalysts” Appl. Catal. B: Environ., 219, 715 (2017).
• L. Zhang, P. H.-L. Sit, “Ab initio study of the role of oxygen and excess electrons in the degradation of CH3NH3PbI3”, J. Mater. Chem. A 5, 9042 (2017).
• F. Xu, R. D. Webster, J. Chen, J., T. T. Y. Tan, P. H.-L. Sit, W. Y. Teoh, “Revisiting the mechanistic reduction of  hexavalent chromium ion: The parallel photodecomposition and  photocatalytic reduction of chromate(VI) esters” Appl. Catal. B: Environ. 210, 444 (2017).
• L. Zhang, P. H.-L. Sit, "Ab initio static and dynamic study of  CH3NH3PbI3 degradation in the presence of water, hydroxyl radicals, and  hydroxide ions", RSC Adv. 6, 76938 (2016).
• 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 114, 128 (2016).
• 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