Manuscript accepted in The Journal of Physical Chemistry C

The manuscript "Insight into CO2 Dissociation in Plasmas from Numerical Solution of a Vibrational Diffusion Equation" has been accepted for publication in The Journal of Physical Chemistry C (DOI).

 

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 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. The possibility of describing the dissociation kinetics as a transport process provides insight towards the goal of achieving efficient CO2 conversion.

Authors of the manuscript are P. Diomede, M. C. M. van de Sanden and S. Longo. 

This work is part of the Shell-NWO initiative ‘Computational sciences for energy research’.