Athanasios A. Tountas, Anselm Dreher, Wenjie Zhou, Abhinav Mohan, Nazir P. Kherani, Geoffrey A. Ozin, Mohini M. Sain
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引用次数: 0
Abstract
In this work, we set out to elucidate the light-harvesting properties of various random and ordered photocatalyst supports (PSs) with different macropore sizes. To accomplish this, we propose two studies of increasing relevance, enabled by computed tomography (CT) reconstructions and ray-tracing COMSOL Multiphysics simulations: (a) a 360-degree light release study approximating a PS situated within a compound parabolic concentrator (CPC) or cylindrical LED reactor with open ends; and (b) the same system as before but with closed ends. The ordered geometry is of interest, as it can be 3D printed at scale with a tailored morphology and porosity, and it can potentially be refined using machine learning models to optimize its light-harvesting properties. As will be shown, the local volumetric light absorption (LVLA) data suggests that an ordered PS with a more open pore interior and a smaller pore exterior would begin to approach the more isophotonic light-harvesting properties of random PSs.
期刊介绍:
npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings.
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