Insight into CO2 dissociation in plasma from numerical solution of a vibrational diffusion equation

Paola Diomede, Mauritius C.M. van de Sanden, Savino Longo

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Abstract

Dissociation of CO2 molecules in plasma is a subject of enormous importance for fundamental studies and in view of the recent interest in carbon capture and carbon-neutral fuels. Vibrational excitation of the CO2 molecule plays an important role in the process. The complexity of the present state-to-state (STS) models makes it difficult to find the key parameters. In this paper we propose, as an alternative, a numerical method based on the diffusion formalism developed in the past for analytical studies. The nonlinear Fokker-Planck equation is solved by the time-dependent diffusion Monte Carlo method. Transport quantities are calculated from STS rate coefficients. The asymmetric stretching mode of CO2 is used as a test case. We show that the method reproduces the STS results or a Treanor distribution depending on the choice of the boundary conditions. A positive drift, whose energy onset is determined by the vibrational to translational temperature ratio, brings molecules from mid-energy range to dissociation. Vibrational-translational energy transfers have negligible effect at the gas temperature considered in this study. The possibility of describing dissociation kinetics as a transport process provides insight toward the goal of achieving efficient CO2 conversion. (Graph Presented).

Original languageEnglish
Pages (from-to)19568-19576
Number of pages9
JournalJournal of Physical Chemistry C
Volume121
Issue number36
DOIs
Publication statusPublished - 14 Sep 2017

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