What Can We Learn from First Principles Multi-Scale Models in Catalysis? The Role of the Ni/Al 2 O 3 Interface in Water-Gas Shift and Dry Reforming as a Case Study - IFPEN - IFP Energies nouvelles Access content directly
Journal Articles CHIMIA Year : 2019

What Can We Learn from First Principles Multi-Scale Models in Catalysis? The Role of the Ni/Al 2 O 3 Interface in Water-Gas Shift and Dry Reforming as a Case Study

Abstract

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 Al 2 O 3-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.
Fichier principal
Vignette du fichier
What can we learn from first Principles.pdf (545.92 Ko) Télécharger le fichier
Origin Files produced by the author(s)
Loading...

Dates and versions

hal-02152446 , version 1 (11-06-2019)

Licence

Identifiers

Cite

Lucas Foppa, Kim Larmier, Aleix Comas-Vives. What Can We Learn from First Principles Multi-Scale Models in Catalysis? The Role of the Ni/Al 2 O 3 Interface in Water-Gas Shift and Dry Reforming as a Case Study. CHIMIA, 2019, 73 (4), pp.239-244. ⟨10.2533/chimia.2019.239⟩. ⟨hal-02152446⟩

Collections

IFP
69 View
115 Download

Altmetric

Share

Gmail Mastodon Facebook X LinkedIn More