Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water

被引：8

作者：

Frank, Irmgard ^{[1
]}

机构：

[1] Leibniz Univ Hannover, Theoret Chem, Callinstr 3 A, D-30167 Hannover, Germany

来源：

CHEMISTRYSELECT | 2019年 / 4卷 / 14期

关键词：

Density functional theory; electrolysis; molecular dynamics; reaction mechanisms; OXIDATION; UREA; MOLDEN;

D O I：

10.1002/slct.201900500

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：4376 / 4381

页数：6

共 18 条

[1] Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory [J].