Photocatalytic Activity of ZnV₂O₆/Reduced Graphene Oxide Nanocomposite: From Theory to Experiment

A nanocomposite of ZnV 2 O 6 with hierarchical flower-like structure hybridized with reduced graphene oxide (rGO) was fabricated using a facile hydrothermal approach. The structure, morphology, optical and electronic properties were explored using comprehensive analytical techniques. The results revealed that the rGO sheets were decorated with the in situ-formed ZnV 2 O 6 nanoparticles yielding a well-combined composite structure. The photocatalytic activity of as-prepared ZnV 2 O 6 /rGO hybrids is 2.48 times larger than that of pristine ZnV 2 O 6 for the degradation of Rhodamine B (RhB). In parallel to the experimental results, the basic mechanisms of interfacial interaction, charge transfer/separation and subsequently their influence on the photocatalytic activity were theoretically studied by first-principles calculations. The photocatalytic enhancement is attributed to efficient interfacial electron transfer from ZnV 2 O 6 to rGO, leading to a prolonged lifetime of photoinduced charge carriers. We anticipate that these results will lead to new insights in the judicious design of graphene-based semiconductor photocatalysts.