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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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CO2/O2 Exchange in Magnesium-Water Clusters Mg+(H2O) n
Erik Barwa1, Milan Ončák1, Tobias F Pascher1
1Institut für Ionenphysik und Angewandte Physik , Universität Innsbruck , Technikerstraße 25 , 6020 Innsbruck , Austria.
The Journal of Physical Chemistry. A
|December 6, 2018
Summary
Water slows down the CO2 exchange reaction with O2 in hydrated magnesium ions (Mg2+). This study used mass spectrometry and calculations to understand CO2 activation mechanisms.
Area of Science:
- Physical Chemistry
- Computational Chemistry
- Mass Spectrometry
Background:
- Gas-phase metal-ion-bound complexes are crucial models for CO2 activation.
- Understanding the influence of hydration on CO2 reactivity is essential for electrochemical applications.
Purpose of the Study:
- To investigate the effect of water molecules on the CO2 exchange reaction with O2 in Mg2+(CO2)(H2O)n systems.
- To determine the kinetics and thermodynamics of this reaction using experimental and computational methods.
Main Methods:
- Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry was employed to study gas-phase ion reactions.
- Ab initio calculations and nanocalorimetry were used to determine reaction energetics and mechanisms.
Main Results:
- The CO2/O2 exchange reaction rate was significantly slower for hydrated Mg2+ ions compared to bare Mg+ ions.
- Hydration makes the reaction more exothermic but introduces a kinetic barrier due to reactant orientation requirements.
- A Mg2+(CO4)-(H2O)n intermediate was identified, with negligible activation energy for the reaction.
Conclusions:
- Water molecules play a critical role in modulating the reactivity of CO2 with metal ions.
- The findings provide insights into the mechanisms of CO2 activation and potential pathways for catalytic processes.
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