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Updated: Aug 15, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
[Balance of substances during catalytic oxidation of water admixtures by hydrogen peroxide]
Abstract:
Kinetics of CO2 and O2 production was investigated in the following systems: H2O - H2O2 - C6H5OH - siderite, H2O - H2O2 - HCl - siderite, H2O - H2O2 - siderite, H2O - HCl - siderite. A general equation describing the kinetics of phenol oxidation to yield carbon dioxide was derived: Vco2 = k2[C6H5OH]0.55 [H2O2]2 [Fe2+]2, where [Fe2+] denotes iron in the catalyst. The rate of oxygen production in the presence of phenol and siderite was described as Vo2 = k1 [H2O2]1.46. The CO2/O2 ratio in the concentration range 0.5-2.0 M H2O2 increased from 12.8 to 87.2 vol. %. The conversion degree of 0.05 M C6H5OH to carbon dioxide after 35 min oxidation in the presence of 0.5 g of the catalyst and at t = 21 degrees C reached 99.8%. As a result of chemical reactions between hydrogen of the admixtures and oxygen of the oxidizing agent as well as catalytic decomposition of hydrogen peroxide, the amount of pure water in the system increases. Due to reclamation of water containing wastes produced by one person, the total amount of additional water in space mission is estimated to make 204 kg per year.
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