Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions

Igor Gordiy; Lukas Steinbach; Irmgard Frank

doi:10.3390/en14206510

Details

Original language	English
Article number	6510
Journal	Energies
Volume	14
Issue number	20
Publication status	Published - 11 Oct 2021

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.

Keywords

Ab initio molecular dynamics, Electrolysis, Power-to-fuel, Reaction mechanisms, Wastewater

ASJC Scopus subject areas

Energy(all)
Renewable Energy, Sustainability and the Environment
Energy(all)
Fuel Technology
Energy(all)
Energy Engineering and Power Technology
Energy(all)
Energy (miscellaneous)
Mathematics(all)
Control and Optimization
Engineering(all)
Electrical and Electronic Engineering

Sustainable Development Goals

SDG 7 - Affordable and Clean Energy

Cite this

Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions. / Gordiy, Igor; Steinbach, Lukas; Frank, Irmgard.
In: Energies, Vol. 14, No. 20, 6510, 11.10.2021.

Research output: Contribution to journal › Article › Research › peer review

Gordiy, I, Steinbach, L & Frank, I 2021, 'Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions', Energies, vol. 14, no. 20, 6510. https://doi.org/10.3390/en14206510

Gordiy, I., Steinbach, L., & Frank, I. (2021). Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions. Energies, 14(20), Article 6510. https://doi.org/10.3390/en14206510

Gordiy I, Steinbach L, Frank I. Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions. Energies. 2021 Oct 11;14(20):6510. doi: 10.3390/en14206510

Gordiy, Igor ; Steinbach, Lukas ; Frank, Irmgard. / Ab-initio molecular dynamics simulation of condensed-phase reactivity : The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions. In: Energies. 2021 ; Vol. 14, No. 20.

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AU - Steinbach, Lukas

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Research@Leibniz University