Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F22%3A00556900" target="_blank" >RIV/61388955:_____/22:00556900 - isvavai.cz</a>

Alternative codes found

RIV/60461373:22340/22:43924775

Result on the web

<a href="http://hdl.handle.net/11104/0331017" target="_blank" >http://hdl.handle.net/11104/0331017</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0079283" target="_blank" >10.1063/5.0079283</a>

Result language

angličtina

Original language name

Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide

Original language description

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).

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Volume of the periodical

156

Issue of the periodical within the volume

5

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

054306

UT code for WoS article

000778604600021

EID of the result in the Scopus database

2-s2.0-85124287933