Molecular dynamics simulations of singlet oxygen atoms reactions with water leading to hydrogen peroxide

0541065 - ÚFP 2021 RIV GB eng J - Journal Article
Xu, Shaofeng - Jirásek, Vít - Lukeš, Petr
Molecular dynamics simulations of singlet oxygen atoms reactions with water leading to hydrogen peroxide.
Journal of Physics D-Applied Physics. Roč. 53, č. 27 (2020), č. článku 275204. ISSN 0022-3727. E-ISSN 1361-6463
R&D Projects: GA ČR(CZ) GA19-25026S
Institutional support: RVO:61389021
Keywords : Molecular dynamics * hydrogen peroxide * singlet oxygen atoms
OECD category: Fluids and plasma physics (including surface physics)
Impact factor: 3.207, year: 2020
Method of publishing: Limited access
https://iopscience.iop.org/article/10.1088/1361-6463/ab8321

The formation mechanisms of hydrogen peroxide due to the interaction of oxygen atom from the cold atmospheric plasmas in contact with water are not fully understood. Previous work on molecular dynamics (MD) simulations of interactions of O atoms in bulk water based on reactive force field and density-functional tight-binding method did not observe the formation of In this work we applied density functional theory in MD simulations of 192 trajectories considering system to explore the reaction mechanisms for atomic oxygen radical in water. Our calculations revealed that triplet (ground) state oxygen was not reactive. Oxywater-similar structure was a transient product. Perhydroxyl anion and its counterpart hydronium were formed. In most of simulated cases, hydrogen peroxide was observed as a final product. The formation pathways of hydrogen peroxide exhibited large complexities for the simple hydrogen bonded system. According to the sources and pathways of the hydrogen atom being bonded in hydrogen peroxide molecule, mechanisms can be classified into (1) hydrogen-abstraction, (2) hydrogen-transfer n (n = 3, 4, 5, 6, 7, 8), (3) proton-delivery n = 2, 3, (4) proton-transfer. It was confirmed that for correct prediction of reaction mechanisms is better to use quantum molecular dynamic simulations.
Permanent Link: http://hdl.handle.net/11104/0318645