Molecular catalysed Guerbet reaction: Moving to the larger and the Greener through LCA and scale up simulation approaches

Efficient homologation of bio-ethanol can be performed under mild conditions exploiting a catalytic system based of a ruthenium molecular catalyst, benzoquinone and a base as a co-catalysts. Conversions and selectivity can be tuned by changing the head space of the reactor. On this basis, preliminary design of a full-scale process has been developed based on the experimental results. The process has been characterized with specific energy and performance indicators per unit of produced butanol, which have been used as input for the life cycle assessment analysis. The LCA was applied as scientific methodology to address potential burdens of the baseline configuration, 3X catalytic cycles, electricity from Italian grid and heat from natural gas. Hotspots were identified according to a multi-impact approach method (ReCiPe 2016). The usage of dedicated lignocellulosic biomass as a source of EtOH, the synthesis of the catalytic system and the energy requirements were addressed as the major contributors. Thus, further sensitivity scenarios were created. The best configuration was identified in the use of waste biomasses and in an integrated cogeneration unit. In addition, enabling the recovery of the catalytic system up to five cycles to scenario shows a reduction in the impacts higher than 50% for the categories of global warming potential, −41% for the mineral resource scarcity and around −16% for the fine particulate matter formation. The results were also confirmed by an uncertainty analysis with the Monte Carlo method, which demonstrated the major environmental sustainability of the Guerbet route compared to the oxo synthesis from propylene.