能源论坛第121期、122期分别邀请普林斯顿大学Annabella Selloni教授和Roberto Car教授主讲，欢迎广大师生参加！
报告人：Prof. Annabella Selloni, Princeton University, USA
报告题目：Photocatalysis on TiO2: Insights from Simulations
TiO2-based photocatalysis for the degradation of pollutants and the splitting of water into H2 and O2 has been an important area of research for decades. In this talk Prof. Selloni shall discuss recent applications of first principles electronic structure calculations and molecular dynamics simulations to understand materials properties and reaction mechanisms in TiO2-based heterogeneous photocatalysis. Examples will focus on the structure and reactivity of anatase TiO2 aqueous interfaces, the behavior of charge carriers at the interface, and the formation and structure of so called black TiO2, a promising functional material capable to absorb the whole spectrum of visible light.
Brief resume Annabella Selloni studied physics and attained her doctorate in 1979 at Swiss Federal Institute of Technology, is now the David B. Jones Professor of Chemistry at Princeton University since 2008. Prof. Selloni is interested in materials and processes that are relevant for energy applications and environmental remediation, e.g., metal oxides, photocatalysis and photovoltaics. Her group uses and develops computational tools based on density functional theory (DFT), time dependent density functional theory (TDDFT), and ab-initio molecular dynamics. Prof. Selloni group mainly focuses on structure, electronic properties and reactivity, especially at surfaces and interfaces. Prof. Selloni is the author of about 300 papers in Science, Nature Mater., JACS, PRL, et al., with h-factor of 68.
Honors Fellow of the European Academy of Sciences (2016); Plenary talk at FemEx-Oslo, Promoting Female Excellence in Theoretical & Computational Chemistry (2014); Max Planck Fellowship (Fritz-Haber-Institut, Berlin, 2009; July 2013); APS Outstanding Referee (2012); J. D. Lindsay Lectures Speaker at Texas A&M University (Fall 2012); Fellow of the American Physical Society (2008).
报告人：Prof. Roberto Car, Princeton University, USA
报告题目：Water Surprises From Ab-initio Molecular Dynamics Simulations
The electronic charge and the corresponding electric field distribution are at the origin of many of the unusual properties of liquid water. First, prof. Car will discuss how static and dynamic dielectric properties of water result from the distribution of molecular dipoles and their correlations due to hydrogen bonds. Finally, prof. Car will discuss a surprising charging effect that occurs at the interface between water and dydrophobic substances.
Brief resume Roberto Car studied physics and attained his doctorate in 1971 in nuclear technology at the Politecnico di Milano, is now the Ralph W. Dornte Professor of Chemistry at Princeton University since 1999. His group research motivation is to understand the atomistic and the electronic structure and dynamics in materials using theoretical tools and numerical simulations. Although basic science is the main goal of his research, the findings and computational methodologies in his group have technological implications and can help the design of new materials and devices with selected properties. Their methodology is rooted in theoretical physics, and particularly in quantum and statistical mechanics. Among their simulation tools ab-initio molecular dynamics playing a particularly important role, is now a standard tool for molecular simulation. Prof. Car is the author of more than 200 papers in Nature, Science, JACS, PRL, et al.. It is notable that the highest citation is more than 6000 times for one paper.
Honors Elected Member of the National Academy of Sciences (2016); National Award in Theoretical Chemistry of the American Chemical Society (2016); Enrico Fermi Prize of the Italian Physical Society (2012); Berni J. Alder CECAM Prize in Computational Physics (2010); Sidney Fernbach Award of the IEEE Computer Society (2009); Humboldt Research Award for Senior U.S. Scientists (2009); Dirac Medal and Prize of the International Centre for Theoretical Physics (ICTP) (2008).
编辑：罗莎 / 审核：罗莎 / 发布者：林坤