256th ACS National Meeting & ExpositionNanoscience, Nanotechnology & BeyondAugust 19-23, 2018 | Boston, MAACS COMP Symposium

Computational Photocatalysis: Modeling of Photophysics & Photochemistry at InterfacesThe study of photochemical reactions in general and photoelectrochemical water splitting in particular, rests onunderstanding of such elementary effects as light absorption, energy transfer, electron transfer, radiative andnonradiative relaxation, and catalysis is important for the rational design of efficient system for energy conversion. Thedesign of most efficient catalysts is pursued by change of composition, quantum confinement, size, shape, surfacefunctionalization, magnetic doping, and mesoscale structural arrangement providing versatile tuning of timescales ofavailable basic mechanisms and properties of materials. This symposium presents recent experimental andcomputational synergistic advances on modeling of photophysics and photochemistry at interfaces: Experimentalachievements stimulate further development of more precise theoretical methods. Computational modeling allows forinterpretation of available experimental trends and help in guiding further advances in design of efficient photocatalyticmaterials It is expected that the symposium will bring better understanding of photoinduced processes of lightabsorption, formation and breaking of charge transfer excitations, hot carrier relaxation, and redox reaction dynamicsat catalytic sites – affected by lattice vibrations and solvent polarization.

semiconductor

metal

liquid

e–

q Novel Materials for Photocatalysisq Reactions of reactants adsorbed to catalytic sitesq Photoexcitation role in Reaction Pathwayq Quantum nature of reactions: proton coupled electron transferq Charge transfer at interfacesq Electronic relaxation: density matrix vs. surface hopping

hν

photonreactant product reactant product

hν

photon

Abstract Submission: https://callforpapers.acs.org/boston2018/COMPProceedings published as ACS Book

Submission Deadline: March 26, 2018

International Advisory CommitteeDavid Micha(U of Florida) Annabella Selloni (Princeton) Walter Thiel (MPIKF) Michael Graetzel (EPFL Lausanne)

Invited Speakers (confirmed)George Schatz (NW) Annabella Selloni(Princeton), Alan Aspuru-Guzik(Harvard) Sergei Tretiak (LANL)Evert Jan Meijer (U. Amsterd.) Angela Wilson (MSU) Mark Gordon (U Iowa), Michael Dupuis (Buffalo)Filippo De Angelis(Perugia), David Micha(U of Florida) Maksim Kovalenko (ETHZ) Benjamine Levine (MSU)Sharon Hammes-Schiffer (Yale) Thomas Frauenheim (U. Bremen) Xiaosong Li (U. Washington) Philipp Boudjouk (NDSU)Erik Hobbie (NDSU) Mary Berry (USD) Martin Head-Gordon(Berkeley) Victor Klimov (LANL)Horia Metiu (UCSB) Karl Irikura (NIST) Erik Hobbie (NDSU) Oleg Prezhdo (USC)Hans Lishka (TTU) Giullia Galli (U.Chicago)

Invited speakers (pending)Georg Kresse (U.Wien) Kazunari Domen (Tokyo) Victor Batista(Yale) Troy Van Voohris (MIT)Todd Martinez (Stanford) Ethimios Kaxiras (Harvard) Elena Jakubikova(NCST) Tim Lian(Emory)DiValentin(U Milano) Mario Barbatti (AMU,Marseille)

Organizers: Dmitri Kilin, Svetlana Kilina, Yulun Han