TiO 2 , MoS 2 , and TiO 2 /MoS 2 Heterostructures for Use in Organic Dyes Degradation

After a first‐principles calculation, the calculated energy gaps of TiO 2 , MoS 2 and TiO 2 /MoS 2 were found to be 2.35 eV, 1.68 eV and 1.95 eV, respectively. The conduction‐band bottom of anatase TiO 2 was determined by the electronic distribution of the Ti (d) orbit, and the valence‐band top of anatase TiO 2 was determined by the electronic distribution of the O (p) orbit. The conduction‐band bottom of the MoS 2 was determined by the electronic distribution of the Mo (d) orbit, and the valence‐band top of MoS 2 was determined by a hybridization of S (p) orbit and Mo (d) orbit. The conduction‐band bottom of TiO 2 /MoS 2 was determined by a hybridization of the Mo (d) orbit, the Ti (d) orbit and the S (p) orbit, and the valence‐band top of TiO 2 /MoS 2 was determined by a hybridization of the S (p) orbit, the O (p) orbit and the Mo (d) orbit. The MoS 2 nanoflowers, MoS 2 nanorods and the TiO 2 /MoS 2 heterostructures were synthesised through a simple hydrothermal procedure. Photocatalytic degradation experiments demonstrated photodegradation of the TiO 2 /MoS 2 heterostructures was 99.62% for rhodamine B, 96.42% for methylene blue and 87.45% for methyl orange.