O-W-408-8 Theoretical Study of Catalysts for CO2 Conversion: From Metal, Alloy to Metal-Oxide

Wednesday, June 17, 2015: 1:50 PM
408-410 (Lawrence Convention Center)
Yixiong Yang1, Michael G. White1,2, Jose Rodriguez2 and Ping Liu2, (1)Stony Brook University, USA, (2)Brookhaven National Laboratory, USA.
A combined density functional theory  and Kinetic Monte Carlo  simulation was performed to study the conversion of CO2 and H2 to methanol on Cu-based systems. The results pinpoint the effects of doping on the reaction mechanism.  The descriptors were identified, which are useful for the rational design of better catalysts.

Extended Abstracts:

See more of: CO2 conversion
See more of: Catalyst Modelling and Simulation
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