O-W-BRA-13 Catalyst Screening for Water-gas Shift Reactions

Wednesday, June 5, 2013: 3:40 PM
Ballroom A (Galt House Hotel)
Ping Liu, Brookhaven National Laboratory, USA.
We present the DFT-based studies of the WGS reaction on metal-oxide catalysts. Our calculations provide more insight into the reaction and catalysts: determining the reaction mechanism and active sites; estimating the reaction kinetics in combination with micro-kinetic modeling, and identifying the key parameters, which aids in theoretical screening of better WGS catalysts.

Extended Abstracts: