What question did this study set out to answer?

To determine how local microsolvation and cluster composition drive ionization-induced molecular growth and oxygen–oxygen bond formation in weakly bound carbon dioxide–water clusters.

August 15, 2026Journal of the American Chemical Society

Ionization-Driven Oxygen–OxygenBond Formationin Mixed CO2–H2O Clusters: The Role ofSolvation and Cluster Composition

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To determine how local microsolvation and cluster composition drive ionization-induced molecular growth and oxygen–oxygen bond formation in weakly bound carbon dioxide–water clusters.
Interrogated mixed CO2–H2O clusters using synchrotron-based vacuum ultraviolet photoionization mass spectrometry over the 10–14 eV photon-energy range.
Modeled reaction pathways, charge localization, and rearrangement barriers using double-hybrid density functional theory calculations.
Detected peroxide-containing species, including [H2CO4]+ (m/z 78) and [(H2O2)2(CO2)]+ (m/z 112), demonstrating direct and evaporation-mediated routes to oxygen–oxygen bond formation.
Identified molecular growth yielding formic acid and carbonic acid, with water-rich local environments strongly shifting product branching toward peroxide formation via low-barrier roaming-like mechanisms.

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Implication

Experimental and computational study demonstrates ionization-driven oxygen–oxygen bond formation in mixed carbon dioxide–water clusters, highlighting nanoscale aggregates as chemically active...

Cite This Study

Dias et al. (2026) studied this question.

synapsesocial.com/papers/6a8019f175c2e31742c863da https://doi.org/10.1021/jacs.6c07627

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Implication

Experimental and computational study demonstrates ionization-driven oxygen–oxygen bond formation in mixed carbon dioxide–water clusters, highlighting nanoscale aggregates as chemically active...

Ionization-Driven Oxygen–OxygenBond Formationin Mixed CO2–H2O Clusters: The Role ofSolvation and Cluster Composition

Key Points

Discussion

Implication

Cite This Study

Ionization-Driven Oxygen–OxygenBond Formationin Mixed CO2–H2O Clusters: The Role ofSolvation and Cluster Composition

Key Points

Discussion

Implication

Cite This Study

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