Catalytic hydrogenation reaction micro-kinetic model for dibenzyltoluene as liquid organic hydrogen carrier

Aleksandra Tomić, Brett Pomeroy, Branislav Todić, Blaž Likozar and Nikola Nikačević

Applied Energy, 2024, vol. 365, issue C, No S0306261924006457

Abstract: The implementation of the liquid organic hydrogen carrier (LOHC) technology for efficient energy storage requires the development of a reliable kinetic model for both hydrogenation and dehydrogenation processes. In this research study, the catalytic hydrocarbon saturation for a dibenzyltoluene (DBT) mixture solution, containing dibenzylbenzene (DBB), dibenzylethylbenzene (DBEB) and impurities has been performed in the presence of Ru/Al2O3 particles. The influence of different reaction conditions, such as temperature, pressure, initial reactant concentration, catalyst amount and stirring speed has been examined. A measurement-based system micro-kinetics, based on the Langmuir–Hinshelwood mechanism with dissociative H2 surface adsorption, has been derived. H2 thermodynamic solubility equilibrium was defined through Henry's law. The adsorbing, desorption and reactivity of inert solvent molecules was not considered to be relevant. The mass transfer resistance over 1000 rpm stirring speed was negligible. Relative- and mean squared error of representation were 40.9% and 1.00×10−4, respectively. Expressions gave an excellent data prediction for the profile period trends with a relatively accurate estimation of H2 intermediates' rate selectivity, H2-covered area approximation and pathway rate-determining steps. Due to the lack of commercially available standard chemical compounds for quantitative analysis techniques, a novel experiment-based numerical calibration method was developed. Mean field (micro)kinetics represent an advancement in the mesoscale mechanistic understanding of physical interface phenomena. This also enables catalysis structure–activity relationships, unlocking the methodology for new LOHC reaching beyond traditional, such as ammonia, methanol and formate, which do not release H2 alone. Integrated multiscale simulations could include fluidics later on.

Keywords: Liquid organic hydrogen carrier; Dibenzyltoluene; Hydrogenation; Reaction kinetics modeling; Langmuir-Hinshelwood kinetics (search for similar items in EconPapers)
Date: 2024
References: View references in EconPapers View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/S0306261924006457
Full text for ScienceDirect subscribers only

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:appene:v:365:y:2024:i:c:s0306261924006457

Ordering information: This journal article can be ordered from
http://www.elsevier.com/wps/find/journaldescription.cws_home/405891/bibliographic
http://www.elsevier. ... 405891/bibliographic

DOI: 10.1016/j.apenergy.2024.123262

Access Statistics for this article

Applied Energy is currently edited by J. Yan

More articles in Applied Energy from Elsevier
Bibliographic data for series maintained by Catherine Liu ().