AI Article Synopsis
- This study investigates how the interaction between metal and support affects transition metal catalysts, focusing on a nickel catalyst supported by tetragonal ZrO(101) during methane reforming.
- It identifies that a non-ideal Ni cluster on the support is responsible for catalytic activity, with the first dissociation steps of CO, CH, and HO being the most challenging.
- The findings highlight that both the catalyst support and the metal cluster's size and shape significantly influence the reaction mechanisms and reaction rates.
Article Abstract
To understand the metal-support interaction of oxide supported transition metal catalysts, we computed the reaction mechanisms of dry and steam reforming of methane on a tetragonal ZrO(101) supported Ni catalyst. Based on the limited number of active sites on the surface, an irregular and non-ideal Ni cluster on ZrO(101) is identified as a catalyst. A simple reaction mechanism is proposed, and the first direct dissociation step of CO, CH and HO is the most difficult based on the computed Gibbs free energies and no surface CHO and CHOH intermediates are involved, different from that on the flat Ni(111) surface. Analysis of other supported nickel catalysts shows that not only the support but also the size and shape of the metal clusters play an important role in the reaction mechanisms and kinetics.
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| http://dx.doi.org/10.1039/d1cp04048k | DOI Listing |
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