Time: April, 25th, 2016(Monday) 9:30-11:30 am
Location: Conference Room of Basic Energy Science Building
Lecturer: William A. Goddard, III
Materials and Process Simulation Center (MSC)
California Institute of Technology, USA
Abstract
Advances in theory and methods of quantum mechanics and in supercomputers are making it practical to consider first principles (de novo) predictions of the mechanisms of complex catalytic reactions.
We will highlight some recent advances in such methodologies including:
？ Quantum mechanics methods for accurate nonempirical intermolecular interactions (XYGJ-OS)
？ New methods of continuum solvation for electrochemical reactions (CANDLE)
？ Grand canonical QM calculations of electrochemical catalysis at constant potential (instead of constant numbers of electrons)
？ QM metadynamics calculations of free energies of electrocatalysis at operational temperature and potential
which we will illustrate with recent applications to catalytic systems selected from:
？ The reaction mechanism for the electrocatalytic oxygen reduction reaction on Pt(111) and Pt alloys
？ Critical potentials for CO2 reduction on (100) and (111) Cu surfaces to form hydrocarbon fuels at various pH (0 to 14)
？ The hydrogen evolution reaction (HER) on MoS2 electrocatalysts
？ The reaction mechanism for the oxygen evolution reaction (OER) on IrO2 electrocatalysts
？ The reaction mechanism for the selective catalysis of butane to maleic anhydride on vanadium pyrophosphate heterogeneous cataktsts
？ The reaction mechanism for the selective oxidation of propane to acrylonitrile on Mo/V/Nb/TeOx heterogeneous catalysts
Introduction
Prof. William A. Goddard, III got his PhD in Engineering Science from California Institute of Technology, and has been working there since 1965, where he founded Materials and Process Simulation Center (MSC). Goddard has been a pioneer in developing several well-known theories such as Generalized Valence Bond, UFF/Dreiding Force Field, Reactive Force Field (ReaxFF), Electron Dynamics Force Field (eFF), XYGJ-OS density functional theory and etc. He applied these methods in the fields of materials, chemistry, physics and biology, and developed several frequently-used simulation softwares, such as Materials Studio and Schrodinger. In recent years, Goddard has been focusing on research of i) energy-related reactions including electro-catalytic reaction in fuel cells, carbon dioxide reduction and olefin conversion; ii) advanced materials including thermoelectrics, energetic materials, superconductors, and topological insulator; iii) GPCR protein structure prediction.
Prof. Goddard is the Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics, and the Director of Materials and Process Simulation Center (MSC) in California Institute of Technology and is a member of United States National Academy of Sciences. He has received many rewards, such as Winner American Chemical Society Award for Computers in Chemistry, Feynman Prize for Nanotechnology Theory, American Chemical Society Award for Theoretical Chemistry, NASA Space Sciences Award for Space Shuttle Sensor, NASA Space Sciences Award for polymer films.
Contact: Ruixia Yang, Group 1109 (9910)