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

Igor Gordiy, Lukas Steinbach and Irmgard Frank
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Igor Gordiy: Theoretische Chemie, Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany
Lukas Steinbach: Theoretische Chemie, Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany
Irmgard Frank: Theoretische Chemie, Universität Hannover, Callinstr. 3A, 30167 Hannover, Germany

Energies, 2021, vol. 14, issue 20, 1-21

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; reaction mechanisms; electrolysis; wastewater; power-to-fuel (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
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