On the Mechanism of Low Temperature Water Gas Shift Reaction: Insights Derived from First Principles
Abstract
The low temperature WGS (CO + H2O --> CO2 + H2) is an important catalytic reaction, implicated among others, in the production of hydrogen from CO and water. Using self-consistent periodic (DFT-GGA) calculations, we have analyzed the thermochemistry of possible elementary steps of the WGS reaction on the close-packed surfaces for 10 late transition metals. Comparison with experimentally derived volcano plots suggests that the thermochemistry of the WGS alone provides useful insights for identifying the most promising WGS catalysts. Additional studies of the kinetics of this reaction on some of these transition metals, reveal some interesting trends characterizing the WGS reaction mechanism.
- Publication:
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APS March Meeting Abstracts
- Pub Date:
- March 2004
- Bibcode:
- 2004APS..MARA35003M