Computational Catalysis II: Electrocatalysis and Photocatalysis Conference: AIChE Annual MeetingYear: 2016Proceeding: 2016 AIChE Annual MeetingGroup: Catalysis and Reaction Engineering Division Type: Oral Room: Franciscan D Location: Hilton San Francisco Union Square Time: Wednesday, November 16, 2016 - 8:30am-11:00am Chair(s):Xin, H., Virginia Polytechnic Institute and State University Co-chair(s):Liu, B., Kansas State University This session focuses on the use of computational methods such as quantum chemistry, Monte Carlo methods, molecular dynamics and microkinetic modeling in catalysis applications for the production of energy, including the chemical, electrochemical, and photochemical conversion of different feedstocks into fuels, and fuel cell catalysis. Papers: 8:30 AM(465a) Organic Photocatalysts for Atom Transfer Radical Polymerization Driven By Visible LightCharles B. MusgraveChern-Hooi LimJordan TheriotGarret MiyakeHaishen YangMatthew Ryan 8:50 AM(465b) CO-CO Coupling on Cu Facets: Coverage, Strain and Field EffectsKaren ChanRobert B. SandbergJoseph H. MontoyaJens K. Nørskov 9:05 AM(465c) Computational Design of Redox-Active Metal-Organic Frameworks for Electrocatalytic Oxygen EvolutionXianfeng MaHongliang XinJiamin Wang 9:20 AM(465d) Single-Atom Catalysts for CO2 Electroreduction with Significant Activity and Selectivity ImprovementsSeoin BackYousung Jung 9:35 AM(465e) Solvation Effects in Surface Electrochemistry for Oxygen Evolution Reaction Catalysis on Transition Metal OxidesJoseph GauthierJens K. NorskovColin DickensAndrew Doyle 9:50 AM(465f) First Principles Quantum Chemistry Calculations to Model CO2 Electroreduction on SnO2 ParticlesJohn A. KeithYasemin BasdoganKarthikeyan SaravananJames Dean 10:05 AM(465g) Modelling the Electrochemical Interface: Applications to CO2 ReductionKaren Chan 10:20 AM(465h) Exploring the Remarkable Heterogeneity of Bimetallic Alloy Facet Reactivity for the Electrocatalytic Reduction of CO2Zachary UlissiMichael TangMohammadreza KaramadKaren ChanJens Nørskov 10:35 AM(465i) Exploring Possible Active Sites for IrOx/SrIrO3, a Highly Active Oxygen Evolution CatalystColin DickensLinsey C. SeitzKazunori NishioYasuyuki HikitaJoseph H. MontoyaAndrew DoyleCharlotte KirkAleksandra VojvodicHarold Y. HwangJens K. NørskovThomas F. Jaramillo Checkout Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings. Checkout Do you already own this? Log In for instructions on accessing this content. Pricing Individuals AIChE Members $150.00 AIChE Graduate Student Members Free AIChE Undergraduate Student Members Free Non-Members $225.00