Unveiling the corrosion mechanism of 3-nitro-1,2,4-triazol-5-one (NTO) toward mild steel from <i>ab initio</i> molecular dynamics: how the “nitro-to-amino” reaction matters
Ziyang Guo, Liyuan Qin, Shuai Zhao, Deqiu Wang, Xijuan Lv, Yujie Qiang, Wei Guo, Qinghai Shu, Yin Yao
Abstract
The iron surface plays a crucial role in its own corrosion by facilitating the “nitro-to-amino” reaction of NTO and its anion with the assistance of hydrogen bonding.
Topics & Concepts
NitroHydrogen bondCorrosionChemistryAb initioMolecular dynamicsIonReaction mechanismComputational chemistryMedicinal chemistryMoleculeCatalysisOrganic chemistryAlkylEnvironmental remediation with nanomaterialsEnergetic Materials and CombustionWater Treatment and Disinfection