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Open Access What Can We Learn from First Principles Multi-Scale Models in Catalysis? The Role of the Ni/Al2O3 Interface in Water-Gas Shift and Dry Reforming as a Case Study

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Computational first principles models based on density functional theory (DFT) have emerged as an important tool to address reaction mechanisms and active sites in metal nanoparticle catalysis. However, the common evaluation of potential energy surfaces for selected reaction steps contrasts with the complexity of reaction networks under operating conditions, where the interplay of adsorbate populations and competing routes at reaction conditions determine the most relevant states for catalyst activity and selectivity. Here, we discuss how the use of a multi-scale first principles approach combining DFT calculations at the atomistic level with kinetic models may be used to understand reactions catalyzed by metal nanoparticles. The potential of such an approach is illustrated for the case of Al2O3-supported Ni nanoparticle catalysts in the water-gas shift and dry reforming reactions. In these systems, both Ni nanoparticle (metal) as well as metal/oxide interface sites are available and may play a role in catalysis, which depends not only on the energy for critical reaction steps, as captured by DFT, but also on the reaction temperature and adsorbate populations, as shown by microkinetic modelling and experiments.

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Document Type: Research Article

Affiliations: 1: Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1–5, CH-8093 Zurich, Switzerland. [email protected] 2: IFP Energies Nouvelles, Rond-Point de l'échangeur de Solaize, BP3, 69360 Solaize, France 3: Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1–5, CH-8093 Zurich, Switzerland; Department of Chemistry, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Catalonia, Spain

Publication date: April 1, 2019

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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