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Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide
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SYSNO ASEP 0556900 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide Author(s) Poštulka, J. (CZ)
Slavíček, P. (CZ)
Pysanenko, Andriy (UFCH-W) RID, ORCID
Poterya, Viktoriya (UFCH-W) RID, ORCID
Fárník, Michal (UFCH-W) RID, ORCIDArticle number 054306 Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 156, č. 5 (2022)Number of pages 12 s. Language eng - English Country US - United States Keywords water clusters ; nonadiabatic dynamics ; molecular-dynamics ; argon ; ionization ; chemistry ; attachment ; generation ; dimer Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GX21-26601X GA ČR - Czech Science Foundation (CSF) GA21-07062S GA ČR - Czech Science Foundation (CSF) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Method of publishing Open access Institutional support UFCH-W - RVO:61388955 UT WOS 000778604600021 EID SCOPUS 85124287933 DOI 10.1063/5.0079283 Annotation Nanoparticles can serve as an efficient reaction environment for bimolecular reactions as the reactants concentrate either inside the nanoparticle or on the surface of the nanoparticle. The reaction rate is then controlled by the rate of formation of the reaction pairs. We demonstrate this concept on the example of electron-induced reactions in hydrogen peroxide. We consider two types of nanoparticle environments: solid argon particles, only weakly interacting with the hydrogen peroxide reactant, and ice particles with a much stronger interaction. The formation of hydrogen peroxide dimers is investigated via classical molecular dynamics (MD) simulations on a microsecond timescale. With a modified force field for hydrogen peroxide, we found out a fast formation and stabilization of the hydrogen peroxide dimer for argon nanoparticles, while the reaction pair was formed reversibly at a much slower rate on the water nanoparticles. We have further investigated the electron-induced reactions using non-adiabatic ab initio MD simulations, identifying the possible reaction products upon the ionization or electron attachment. The major reaction path in all cases corresponded to a proton transfer. The computational findings are supported by mass spectrometry experiments, where large Ar-M and (H2O)(M) nanoparticles are generated, and several hydrogen peroxide molecules are embedded on these nanoparticles in a pickup process. Subsequently, the nanoparticles are ionized either positively by 70 eV electrons or negatively by electron attachment at electron energies below 5 eV. The recorded mass spectra demonstrate the efficient coagulation of H2O2 on Ar-M, while it is quite limited on (H2O)(M). Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2023 Electronic address http://hdl.handle.net/11104/0331017
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