Environmental factors affecting the photocatalytic oxidation of volatile organic compounds (VOCs) have previously been studied experimentally, but there are few theoretical studies, especially those on surface intermolecular forces. Because of this, it is unclear how multiple coexisting factors impact photocatalytic processes. Herein, comprehensive multi-factorial impact mechanisms of the photocatalytic oxidation of formaldehyde were assessed using experiments and density functional theory simulations. The influence of humidity, concentration, and intermediate formate was investigated using a nano-TiO