The CO formation reaction pathway in steam methane reforming by rhodium

P.W. Grootel, van, E.J.M. Hensen, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

27 Citations (Scopus)
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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.
Original languageEnglish
Pages (from-to)16339-16348
Number of pages10
Issue number21
Publication statusPublished - 2010


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