Investigation of carbon dioxide photoreduction process in a laboratory-scale photoreactor by computational fluid dynamic and reaction kinetic modeling

Abstract

The production of solar fuels via the photoreduction of carbon dioxide to methane by titanium oxide is a promising process to control greenhouse gas emissions and provide alternative renewable fuels. Although several reaction mechanisms have been proposed, the detailed steps are still ambiguous, and the limiting factors are not well defined. To improve our understanding of the mechanisms of carbon dioxide photoreduction, a multiphysics model was developed using COMSOL. The novelty of this work is the computational fluid dynamic model combined with the novel carbon dioxide photoreduction intrinsic reaction kinetic model, which was built based on three-steps, namely gas adsorption, surface reactions and desorption, while the ultraviolet light intensity distribution was simulated by the Gaussian distribution model and Beer-Lambert model. The carbon dioxide photoreduction process conducted in a laboratory-scale reactor under different carbon dioxide and water moisture partial pressures was then modeled based on the intrinsic kinetic model. It was found that the simulation results for methane, carbon monoxide and hydrogen yield match the experiments in the concentration range of 10⁻⁴ mol·m^–3 at the low carbon dioxide and water moisture partial pressure. Finally, the factors of adsorption site concentration, adsorption equilibrium constant, ultraviolet light intensity and temperature were evaluated.

Graphical abstract

Keywords

carbon dioxide photoreduction / computational fluid dynamic simulation / kinetic model / Langmuir adsorption

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Acknowledgments

The authors thank the financial support provided by the Engineering and Physical Sciences Research Council (Grant No. EP/K021796/1), the Research Centre for Carbon Solutions and the James Watt Scholarship Programme at Heriot-Watt University. We are also grateful for the support provided by the Buchan Chair in Sustainable Energy Engineering.

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