Overview

The H-CCAT project aims to achieve the most efficient heterogeneous catalysts based on hybrid materials for C-H/C-H and C-H/C-X coupling, the developments and improvements in the technologies being strongly directed by the end-user specifications and constraints. This means that an effective interaction and coordination all across is a key success factor and must be achieved from the initial to the final phases of the project timeline.

WP1 - MOF catalysts for C-H/C-H coupling

Objectives:
- to design porous catalytic materials with Pd2+ centres embedded in a redox-active MOF, with significant activity (TON ≥ 1000 for 2nd generation) and guaranteed heterogeneity (< 20 ppm leaching) in the oxidative alkenylation of aromatic C-H bonds;
- to design porous, redox-active MOFs with significant activity (TON ≥ 500 for 2nd generation) and heterogeneity (< 20 ppm leaching) in oxidative aryl-aryl coupling;
- to develop new concepts for achieving positional selectivity (> 80% selective) in aromatic, oxidative C-H activation, either via interactions with functional groups, or via shape selectivity.

Leading partner: KU Leuven

WP2 - MOF and hybrid silicate catalysts design for C-H/C-X coupling

Objectives:
- to design porous catalytic materials with Pd/Ir centres embedded in MOFs and hybrid silicas, with significant activity (TON > 100 for 1st generation) and reduced leaching (< 20 ppm) in the direct C-H arylation of heteroaromatics;
- to design 2nd generation hybrid solids with tailored porosity and specific surface interactions to get unprecedented activity (TON > 500), regioselectivities in direct C-H arylation, and leaching < 20 ppm;
- to develop a new paradigm in heterogeneous catalytic C-H arylation by (i) using non-noble metals and (ii) by exploiting confinement effects to obtain unusual selectivities.

Leading partner: CNRS

WP3 - Catalytic testing and design of new catalytic sites

Objectives:
- To use MOF catalysts from WP1 for oxidative C-H/C-H couplings (arene-alkene; arene-arene);
- To use MOF or hybrid silica catalysts from WP2 for non-oxidative arylation of heteroaromatics (C-H/C-X coupling);
- To explore different combinations of homogeneous metal catalysts and directing groups in the reactants, in order to individuate the best molecular features to be translated into selective heterogeneous catalytic systems;
- To attain similar performance with the solid catalysts as with homogeneous catalysts, by translating concepts from homogeneous catalysis (e.g. regarding directing groups) into the heterogeneous catalysts;
- To access unprecedented selectivities by fine-tuning reaction conditions specifically optimized for the heterogeneous catalysts developed in WP1 and WP2;
- To provide feedbacks to the teams involved in the material preparation (WP1, WP2) in order to obtain more active and selective ‘second generation’ catalysts;
- To realize flow procedures for all the mentioned C-H activation reactions, also aiming at reducing the environmental impact of the syntheses.

Leading partner: University of Perugia

WP4 - Materials upscaling and shaping

Objectives:
- To produce hybrid silica and MOF powders on kg-scale (1 kg batches)
- To produce shaped catalysts in 0.5 kg-scale as mm-sized granules / pellets (for packed bed testing) or monoliths (for flow reactor testing)
- To check catalytic performance of the obtained hybrid silica and MOFs at lab scale
- To record key process parameters (synthesis, environmental) for the LCA and for business cases studies in WP6

Leading partner: AXEL’ONE

WP5 - Pilot Demonstration of catalytic processes and impact as an innovation platform

Objectives :
- To perform a life-cycle assessment of the products developed in this project
- To do the techno-economic estimation of applied processes using HCMs, especially in pharmaceutics
- To determine the business feasibility and to ensure future industrial market implementation

Leading partner: Johnson Matthey

WP6 - Business case and LCA analysis

Objectives :
- To perform a life-cycle assessment of the products developed in this project
- To do the techno-economic estimation of applied processes using HCMs, especially in pharmaceutics
- To determine the business feasibility and to ensure future industrial market implementation

Leading partner: Johnson Matthey

WP7 - Dissemination, exploitation, communication and training

Objectives:
- To set up and maintain tools for external communication and dissemination of results
- To organize two summer schools and a workshop

Leading partner: University of Perugia

WP8 - Project management

Objectives:
- To coordinate partners and follow up on legal, financial and administrative activities
- To set up guidelines and provide tools for internal communication, quality and risk control

Leading partner: KU Leuven