|Title||Insight into CO2 Dissociation in Plasmas from Numerical Solution of a Vibrational Diffusion Equation|
|Publication Type||Journal Article|
|Year of Publication||2017|
|Authors||P. Diomede, M.CM van de Sanden, S. Longo|
|Journal||Journal of Physical Chemistry C, The|
The dissociation of CO2 molecules in plasmas is a subject of enormous importance for fundamental studies and in view of the recent interest in carbon capture and carbon-neutral fuels. The 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 out 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 non-linear 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 the dissociation kinetics as a transport process provides insight towards the goal of achieving efficient CO2 conversion.
|Alternate Title||J. Phys. Chem. C|
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