Elucidating the degradation mechanism of the nerve agent A-234 using various detergents: a theoretical investigation

Author:

Shi Rongxin1,Zhang Lin1ORCID,Ma Denghui12,Cao Zexing1ORCID

Affiliation:

1. State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China

2. School of New Energy, Ningbo University of Technology, Ningbo, 315336, China

Abstract

The detergent combination of H2O2/NH3 is predicted to have the highest detoxification efficiency toward A-234, where the timely-formed hydrogen-bond network between the detergent combination and A-234 improves the decontamination efficiency.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

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