The CO Formation Reaction Pathway in Steam Methane Reforming by Rhodium

作者：van Grootel Pieter W; Hensen Emiel J M^*; van Santen Rutger A

来源：Langmuir, 2010, 26(21): 16339-16348.

DOI：10.1021/la101599v

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.

• 出版日期2010-11-2