Work Packages

WP

Lead Partner

Title and Objective

1

CNR

Computational design by predictive modelling

The aim of WP1 is to provide the 3 BIKE ESRs 3,4,10

·  Modelling training

• in the most advanced computational tools for simulating catalytic reactions and designing novel nanoparticle catalysts
• allowing to pursue a thorough study of one of the three reactions subject of BIKE
• with experimental fields with the tools needed to interact with and understand contribution from theoretical research, up to mastering the instruments of basic computational practitioners
• all the theoretical and computational training will be carried out in a fully interactive mode with experimental consortium members to expose the ESRs to multidisciplinary training.

2

CNR

Catalysts preparation

The aim is to provide the ESR’ 1,2,5,6,7,8,11,13 the knowledge in bimetallic catalysts preparation:

• Synthesis of bimetallic based on noble (Ru, Rh, Pt, Ir) or non-noble metals (Ni, Co, Fe, Mo, Nb, Cu, Mn) nanoparticles with a very high and controllable structural features by robust and scalable tools (including solution phase and gas phase approaches, and the controlled decomposition of surface bound organometallic molecular species- CDSBOMs) (CNR, UPC, JM, UDUR, CSIC, RMIT)
• Synthesis of mesoporous oxides (hierarchical, ordered mesoporous silicas, mixed transition metal oxides) and activated carbons prepared from biomass and other waste precursors as catalyst supports (BAS, UDUR, CSIC, RMIT). (iii-a) Catalysts preparation by deposition of pre-formed NPs onto supports
• Catalysts preparation by one-step FSP method using single and double flame (KIT)
• Catalyst preparation by polyol method using polyol as both solvent and reducing agent. (CSIC). All the preparation training will be carried out in a fully interactive mode with modelling, characterization and testing consortium members to expose the ESRs to multidisciplinary training

3

UPC

Characterization of materials

The aim to provide knowledge to the ESRs 1,2,5,6,7,8,11,13 training  in bimetallic catalysts characterization, both “standard characterization” for screening and preparative purposes and advanced/state-of-the-art methods for detailed studies.

Expected outputs are:

• materials structures at different levels, ranging from nano to macro scale, which are relevant for the catalysts optimization
• understanding of properties/performances relationships correlation with results of computational investigation. Parameters that will be investigated include size, morphology, structure, composition and distribution of components in bimetallic NPs as synthesized and when deposited on support materials.

Characterization will be performed by

• microscopy techniques, including HR-TEM, STEM, SEM, AFM (UPC, CNR, JM, CSIC)
• spectroscopic techniques for bulk and surface characterization including FTIR, Raman spectroscopy, UV-Vis, XPS, XANES, EXAFS, XES, Moessbauer spectroscopy, XRD, NMR, ICP-AES (UDUR, KIT, UPC, CNR, BAS, JM, CSIC)
•  texture and structure characterization by low temperature nitrogen physisorption and XRD (UDUR, BAS, CNR, JM, CSIC) (d) redox properties elucidation by TPR (JM)
• electrical conductivity (CSIC)

All the characterisation training will be carried out in a fully interactive mode with modelling, preparation and testing consortium members to expose the ESRs to multidisciplinary training

4

KIT

Characterization under process conditions

The aimto provide specific and multidisciplinary knowledge to ESRs 6,9,12 training  in the study of NPs under process conditions (in situ, operando), which is of paramount importance for the understanding and development of active and stable materials (ESR 6,9). Moreover, this will be the experimental data set that will be provided to the modelling component of BIKE.

With the increased sensitivity of modern synchrotrons and improved analysis methods, EXAFS has become a standard technique for structural characterization of catalytic nanoparticles.

Using high-energy X-rays, it is possible to conduct EXAFS and X-ray emission (XES) experiments under realistic reaction conditions, i.e., high temperature, pressure, and flow of reactants. This type of characterization is generally not possible in case of many analytical methods. Also, deactivation of a catalyst must be accounted for in the design of a commercial process. The primary modes of deactivation of metallic nanoparticles are sintering and poisoning of the surface, carbon deposition, or coking, which lowers the activity of catalyst. EXAFS, XANES and XES analysis methods are informative in understanding the structural changes that accompany deactivation and have led to development of improved regeneration procedures or deactivation-resistant catalysts

5

CSIS

Catalyst testing

The aim s to provide competencies to ESR 1,2,7,9,11,12,13,14 in catalyst testing:

• Catalytic tests of the bimetallic catalysts in bio-CH4 SR reaction (CNR)
• Catalytic tests of the bimetallic catalysts in APR reaction of LRFs (JM)
• Catalytic tests of the bimetallic catalysts for AEMWE (CSIC)

 All the testing training will be carried out in a fully interactive mode with modelling, characterization and preparation consortium members

6

JM

Assessment and demonstration

The main aim is to provide specific and multidisciplinary training to ESR7,11,12,13,14 in catalysts development and applications in industrial environment:

• definition of KPIs for bimetallic catalysts assessment
• scaling up of bimetallic industrial catalysts by aqueous phase colloidal synthesis
• assessment of TRL/industrial interest level bimetallic catalysts and selection
• development of a SR reactor prototype; (v) application of selected bimetallic catalysts in lab scale and pilot plant (APR, SR, AEMWE) and feedback to BIKE holistic approach

All the testing training will be carried out in a fully interactive mode with modelling, characterization and preparation consortium members

7

CNR

Coordination and management

The objective is to guarantee full synergy and integration among BIKE participants to provide added European value.

This will facilitate maintaining a defined time-schedule of the research and training, achieving the planned objectives, immediate recognition of problems, their evaluation and the adoption of actions to solve them, integrating and expanding European bimetallic catalysts research and training

8

UDUR

Recruitment

The objective is to guarantee a transparent and efficient recruitment of all ESRs in line with the principles of the European Charter for Researchers and the Code of Conduct for Recruitment

9

DTU

Scientific and Transferable skills trainings

The objective is to guarantee the optimal implementation of the training plan described in 1.2, by organising and monitoring all the training activities and the secondments

10

CNR

Exploitation, dissemination, and public engagement

The objective is to guarantee the optimal implementation of the Project Exploitation Plan (PEP) and of the dissemination and communication plan