The first-principles methods have been widely utilized to describe and predict significant quantities in chemistry. While much progress has been made in the understanding of catalytic reactions at the solid/gas interface, the theoretical modeling of real catalytic phenomena, such as those involved in high T and P conditions, at solid-liquid interface catalysis for electro/photocatalysis, remains a highly challenging task. In this talk, I will present our recent progress on potential energy sampling and solid-liquid interface catalysis. 1. We propose an unbiased general-purpose potential energy surface searching method for both the structure and the pathway prediction of complex system. 2. We develop a periodic continum solvation model based on MPB equation for studying charged surface in solution. This method can be used to treat the intrinsic complexity of the many-body problem at the solid-liquid interface (water, ions, adsorbates and electrodes). I will review our recent progress on the theory and applications in electrocatalysis and photocatalysis, in particular those related to water splitting on RuO2 and TiO2 surfaces/nanoparticules.1. Li, Ye-Fei; Liu, Zhi-Pan*; �Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings�, J. Am. Chem. Soc. 2011, 133, 157432. Shang, Cheng; Liu, Zhi-Pan*, �Origin and Activity of Gold Nanoparticle as Aerobic Oxidation Catalyst in Aqueous Solution�, J. Am. Chem. Soc. 2011, 133, 99383. Fang, Ya-Hui; Liu, Zhi-Pan*, �Mechanism and Tafel Lines of Electro-oxidation of Water to Oxygen on RuO2(110)�,J. Am. Chem. Soc. 2010, 132,182144. Li, Ye-Fei; Liu, Zhi-Pan*; Liu, LuLu; Gao, Weiguo, �Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings �,J. Am. Chem. Soc. 2010, 132, 13008

Recent progress in theoretical catalysis: Automated reaction pathway sampling and solid-liquid interface electrochemical/photo catalysis

245th National Meeting (2013)

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