Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods
| Autor: | Riko Siewert, Vladimir N. Emel’yanenko, Aleksey A. Pimerzin, Sergey P. Verevkin |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
thermodynamic properties
Hydrogen Pyrazine In silico quantum-chemical calculations Structure property chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Hydrogen storage liquid organic hydrogen carriers 020401 chemical engineering chemistry Dehydrogenation Biochemical engineering 0204 chemical engineering |
| Zdroj: | Hydrogen Volume 2 Issue 1 Pages 6-121 |
| ISSN: | 2673-4141 |
| DOI: | 10.3390/hydrogen2010006 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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