Unveiling Competitive Adsorption in TiO2 Photocatalysis through Machine-Learning-Accelerated Molecular Dynamics, DFT, and Experimental Methods
Omar Allam,
Mostafa Maghsoodi,
Seung Soon Jang
et al.
Abstract:The efficient harnessing of solar power for water treatment via photocatalytic processes has long been constrained by the challenge of understanding and optimizing the interactions at the photocatalyst surface, particularly in the presence of nontarget cosolutes. The adsorption of these cosolutes, such as natural organic matter, onto photocatalysts can inhibit the degradation of pollutants, drastically decreasing the photocatalytic efficiency. In the present work, computational methods are employed to predict … Show more
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