Liquid organic hydrogen carriers: Development of a thermodynamic and kinetic model for the assessment of hydrogenation and dehydrogenation processes

Liquid organic hydrogen carriers (LOHCs) are drawing interest as a viable storage technology because of many favourable characteristics, such as high gravimetric and volumetric energy density. However, technological readiness is still limited, and very few kinetic and thermodynamic models are currently available. This paper aims to provide a complete and reliable model for the catalytic hydrogenation and dehydrogenation of a 0H-NEC/12H-NEC system following a general chemical thermodynamics approach that could easily extend to other LOHCs. The insurgence of already documented high-temperature phenomena has been taken into account by introducing two novel modifications to the base model, making the model reliable over a wide temperature range. First, the model identifies a maximum rate constant reached for a threshold temperature; secondly, it evaluates thermodynamic equilibrium conditions to account for a maximum H2 uptake.