DFT Study of Cyanide Oxidation on Ge-Doped Carbon Nanotubes

Abstract

In recent years, the discovery of efficient catalyst with low price to cyanide (CN) oxidation in normal temperature is a major concern in the industry. In present study, in first step the carbon nanotubes (CNTss) were doped with Ge and the surface of Ge-doped CNTss via O2 molecule were activated. In second step the CN oxidation on activated Ge-CNTss surface via Langmuir–Hinshelwood (LH) and Eley–Rideal (ER) mechanisms was investigated. Results show that O2 activated Ge-CNTs surface can oxidize the CN molecule via Ge-CNTs–O–O* + CN → Ge-CNTs–O–O*–CN → Ge-CNTs–O* + OCN and Ge-CNTs–O* + CN → Ge-CNTs + OCN reactions. Results show that CN oxidation on activated Ge-CNTs surface via the LH mechanism has lower energy barrier than ER mechanism. Finally, calculated parameters reveal that activated Ge-CNTss is acceptable catalyst with low price and high performance for CN oxidation in normal temperature.