Unveiling the corrosion mechanism of 3-nitro-1,2,4-triazol-5-one (NTO) toward mild steel from ab initio molecular dynamics: how the “nitro-to-amino” reaction matters

Author:

Guo Ziyang1,Qin Liyuan1,Zhao Shuai2,Wang Deqiu3,Lv Xijuan2,Qiang Yujie4,Guo Wei256ORCID,Shu Qinghai17ORCID,Yao Y.256

Affiliation:

1. School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China

2. Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), Beijing Key Lab of Nanophotonics & Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China

3. Gansu Yinguang Juyin Chemical Co., Ltd, Baiyin 730900, China

4. National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083, China

5. State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

6. Frontiers Science Center for High Energy Material (MOE), Beijing Institute of Technology, Beijing 100081, China

7. Guangxi Energetic Materials and Damage Technology Engineering Research Center, Guilin 541003, China

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.

Funder

National Natural Science Foundation of China

National Defense Basic Scientific Research Program of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

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