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.
Highlights
The removal of wastewater is an industrial process in all regions of the world
One way to get rid of bioorganic and inorganic contamination in wastewater is the electrolysis of the pollutants
While electrolytic reactions can lead to desired products, the degradation simultaneously taking place can lead to further synthesis routes, e.g., FischerTropsch synthesis [11,12], with H2 and CO2
Summary
The removal of wastewater is an industrial process in all regions of the world. The reasons for this are manifold. In this work the ultra-fast reactions taking place under electrolytic conditions are investigated for their mechanism with focus on intermediate products and their energetics. As a result of these high computational efforts the strength of this molecular dynamics method causes its limitation on a relative low number of timesteps This makes CPMD only useful for the description of very fast reactions. The products depend strongly on the initial conditions after equilibration; we must perform as many simulation runs as possible Under such highly reactive conditions as they are to be found during electrolysis, many different reactions are taking place so that a selection which ones to discuss had to be made.
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