Ab-initio molecular dynamics simulation of condensed-phase reactivity

The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions

verfasst von

Igor Gordiy, Lukas Steinbach, Irmgard Frank

Abstract

The re-use of wastewater is an increasingly important subject. Most recently, several attempts were reported to convert wastewater in harmless or even valuable substances by the use of electrical current. Electrochemistry is an old approach. The renewed interest stems from the fact that electrical current is often available in abundance, for example from solar energy in arid regions, while clean water is not. Experimentally, one has to deal with very many products which are the result of many reaction steps. Here, theory can help. Using Car–Parrinello molecular dynamics, we simulate the first few reaction steps of the electrolysis of wastewater. On the basis of previous studies, we investigate the reaction of carbon dioxide and nitrogen compounds. The results show a great variety of reaction steps and resulting products. Some of them are technologically interesting, such as hydrogen and formic acid.

Organisationseinheit(en)

Institut für Physikalische Chemie und Elektrochemie
AG Simulation chemischer Dynamik

Typ

Artikel

Journal

Energies

Band

14

ISSN

1996-1073

Publikationsdatum

11.10.2021

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Erneuerbare Energien, Nachhaltigkeit und Umwelt, Feuerungstechnik, Energieanlagenbau und Kraftwerkstechnik, Energie (sonstige), Steuerung und Optimierung, Elektrotechnik und Elektronik

Ziele für nachhaltige Entwicklung

SDG 7 – Erschwingliche und saubere Energie

Elektronische Version(en)

https://doi.org/10.3390/en14206510 (Zugang: Offen)