Abstract
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.
Highlights
Power production from renewable energy technologies suffers from systematic energy fluctuations and they can be improved by the storage of excess energy
Benzene and toluene can be considered as the first generation of liquid organic hydrogen carriers (LOHC), but the harsh reaction conditions of the dehydrogenation step have been unacceptable for designing industrial processes
The aim of this paper is to offer a network of experimental thermochemical methods in combination with the high-level composite quantum-chemical methods (G4 and G3MP2) and a group-additivity method developed for prediction of vaporization enthalpies of LOHC
Summary
Power production from renewable energy technologies suffers from systematic energy fluctuations and they can be improved by the storage of excess energy. The aim of this paper is to offer a network of experimental thermochemical methods (combustion calorimetry, transpiration, tensimetry, and DSC) in combination with the high-level composite quantum-chemical methods (G4 and G3MP2) and a group-additivity method developed for prediction of vaporization enthalpies of LOHC. This network of experimental and in silico methods was used for the thermodynamic analysis of the energetics and feasibility of hydrogenation/dehydrogenation reactions for a series of substituted pyrazines and quinoxalines (see Figure 1) as possible LOHC candidates. A capillary column HP-5 was used with a column length of 30 m, an inside diameter of 0.32 mm, and a film thickness of 0.25 μm
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