Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Ammonia and Ethanimine in Aquatic Carbon Dioxide Solutions

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 c...

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Bibliographic Details
Published inEnergies (Basel) Vol. 14; no. 20; p. 6510
Main Authors Gordiy, Igor, Steinbach, Lukas, Frank, Irmgard
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.10.2021
Subjects
ab initio molecular dynamics
Ammonia
Arid zones
Carbon dioxide
Clean energy
Electric currents
Electrochemistry
Electrodes
Electrolysis
Formic acid
Hydrogen
Investigations
Methods
Molecular dynamics
Pollutants
power-to-fuel
reaction mechanisms
Simulation
Solar energy
Wastewater
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Summary: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.
ISSN:1996-1073
1996-1073
DOI:10.3390/en14206510