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Steam reforming of hydrocarbons to produce hydrogen or synthesis gas is an important reaction in the industrial area. Ni catalyst is usually used in the conventional process. Because this process is operated under high temperature and high steam/carbon ratio conditions, it is an energy intensive process. To improve the energy efficiency of the process, the use of Ru catalyst is reported. As compared with Ni catalyst, Ru catalyst shows 1) high activity for hydrocarbons conversion in a lower reaction temperature and 2) less coke formation in a lower steam/carbon ratio. The object of this project is to investigate the different catalytic performances between Ni and Ru in the steam reforming reaction by theoretical approach. This quantum chemical study is performed using the VASP code which allows periodic ab initio calculations with pseudopotentials and a plane wave basis set. The nudged elastic band method (NEB) is also applied to the determination of transition states of elementary reactions in the steam reforming. Their different performances will be elucidated by comparison of the relative energies, the geometries and the electronic properties obtained from the quantum calculations. Furthermore, the influence of other elements for the reaction will be also investigated. It seems that the catalytic performances before experimental evaluations will be predictable by the quantum approach. This technique will be applied to development of a new catalyst. |
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These pages are maintained by Bouke Bunnik (B.S.Bunnik@tue.nl). Comments and suggestions are welcome. |
