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Ab‐Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water
Author(s) -
Frank Irmgard
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201900500
Subject(s) - anode , molecular dynamics , electrolysis , cathode , urea , chemistry , electrolysis of water , hydroxide , inorganic chemistry , ion , chemical engineering , computational chemistry , organic chemistry , electrolyte , electrode , engineering
Electrolysis is potentially a valuable method for cleansing waste water. Chemically the process is ultra‐fast and highly complex. In the present study the products formed at the cathode and anode are investigated using Car‐Parrinello molecular dynamics. To make a start into this vast field, relatively simple mixtures are investigated. The simulations of the anodic process are performed for urea and uric acid in water containing discharged hydroxide. The cathodic process is simulated for urea and uric acid in water with discharged ammonium ions. While at the cathode mainly molecular hydrogen is developed, the chemistry at the anode is rather complex. We observe unstable intermediates which are probably toxic.