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Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods


The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

Funding source: Government of Russian Federation (decree no. 220 of 9 April 2010), agreement no. 14.Z50.31.0038; German Science Foundation (DFG) in the frame of the priority program SPP 1807 and in the frame of the priority program SPP 1708 “Material Synthesis Near Room Temperature” (grant VE 265-14/2 to SPV)
Countries: Australia ; Germany

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