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Ion Chemistry of Carbon Dioxide in Nonthermal Reaction with Molecular Hydrogen.

ABSTRACT: The exothermic hydrogen transfer from H₂ to CO₂^·⁺ leading to H and HCO₂⁺ is investigated in a combined experimental and theoretical work. The experimental mass/charge ratios of the ionic product (HCO₂⁺) and the ionic reactant (CO₂^·⁺) are recorded as a function of the photoionization energy of the synchrotron radiation. Theoretical density functional calculations and variational transition state theory are employed and adapted to analyze the energetic and the kinetics of the reaction, which turns out to be barrierless and with nonthermal rate coefficients controlled by nonstatistical processes. This study aims to understand the mechanisms and energetics that drive the reactivity of the elementary reaction of CO₂^·⁺ with H₂ in different processes.

SUBMITTER: Satta M

PROVIDER: S-EPMC9189832 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature

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Ion Chemistry of Carbon Dioxide in Nonthermal Reaction with Molecular Hydrogen.

Satta Mauro M Catone Daniele D Castrovilli Mattea Carmen MC Bolognesi Paola P Avaldi Lorenzo L Zema Nicola N Cartoni Antonella A

The journal of physical chemistry. A 20220531 22

The exothermic hydrogen transfer from H2 to CO2·+ leading to H and HCO2+ is investigated in a combined experimental and theoretical work. The experimental mass/charge ratios of the ionic product (HCO2+) and the ionic reactant (CO2·+) are recorded as a function of the photoionization energy of the synchrotron radiation. Theoretical density functional calculations and var ...[more]

PMID: 35638704

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