The CO formation reaction pathway in steam methane reforming by rhodium |
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Authors: | van Grootel Pieter W Hensen Emiel J M van Santen Rutger A |
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Institution: | Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, NL-5600 MB Eindhoven, The Netherlands. |
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Abstract: | Three different pathways toward CO formation from adsorbed CH and O are compared by quantum-chemical density functional theory (DFT) calculations for planar and stepped Rh surfaces. The conventional pathway competes with the pathway involving a formyl (CHO) species. This holds for both types of surfaces. The barrier for carbon-oxygen bond formation for the planar surface (180 kJ/mol) is substantially higher than that for the stepped surface (90 kJ/mol). The reaction path through intermediate formyl formation competes with direct formation of CO from recombination via adsorbed C and O atoms. Calculations are used as a basis for the analysis of the overall kinetics of the methane steam reforming reaction as a function of the particle size and the metal. |
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