The last twenty years have witnessed the wide application of density functional theory calculations in  surface science and catalysis starting from King's group at Cambridge in early 1990s. Many fundamental properties of surfaces including the kinetics of catalytic reactions can now be routinely calculated within days or hours on modern computers, which have not only speeded up the research progess but also reshaped the research methodology in the field. Theoreticans are now at at a stage to look into some even more complex phenomena, such as those related to electro-photocatalysis at the solid-liquid interface. In this talk, I will introduce the new methodology development at Fudan to simulate the solid-liquid interface reactions and the solid-solid phase transition. Examples will be given to show how theory can help to solve the hydrogen evolution chemistry in fuel cell and the anatase-to-rutile transformation in photocatalysis. 1  . Zhao, W.-N.; Liu, Z.-P.* 'Mechanism and Active Site of Photocatalytic Water Splitting on Titania in Aqueous Surroundings', Chem. Sci., 2014, in press 2  . Li, Y.-F.; Liu, Z.-P.* �Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings�J. Am. Chem. Soc. 2011, 133,15743 3  . Shang, C.; Liu, Z.-P.* �Origin and Activity of Gold Nanoparticle as Aerobic Oxidation Catalyst in Aqueous Solution�J. Am. Chem. Soc. 2011, 133,99384  . Fang, Y.-H.; Liu, Z.-P.* �Mechanism and Tafel Lines of Electro-oxidation of Water to Oxygen on RuO2(110) � J. Am. Chem. Soc. 2010, 132, 182145  . Li, Y.-F.; Liu, Z.-P.*; Liu, L.;Gao, W. �Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings �J. Am. Chem. Soc. 2010, 132, 130086  . Wang, H.-F.; Liu, Z.-P.* �Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving Complex Reaction Network� J. Am. Chem. Soc. 2008, 130,10996

Recent progress for density functional theory calculations towards reactions at solid-liquid interface

248th National Meeting (2014)

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