Photo/electrocatalytic hydrogen evolution using Type-II Cu2O/g-C3N4 Heterostructure: Density functional theory addresses the improved charge transport efficiency

One of the most efficient ways for the photogenerated charge carriers is by the development of heterojunction between p-type and n-type semiconductors, which creates an interfacial charge transfer between two semiconductors. By enhancing the bifunctional characteristics for hydrogen generation via photocatalytic and electrocatalytic water splitting reaction, we report the type-II Cu2O/g-C3N4 heterostructure in this article. Due to significantly increased catalytically active sites for the hydrogen evolution reaction (HER) reaction during electrocatalysis and decreased charge transfer resistance, the as-prepared heterostructure exhibits a lower overpotential of 47 and 72 mVdec-1 for the HER and oxygen evolution reactions (OER), respectively, when compared to alone g-C3N4. In addition, Cu2O/g-C3N4 heterostructures have a higher photocatalytic hydrogen evolution of 3492 µmol gcat-1 in the presence of Triethanolamine as a sacrificial agent, which is nearly 2-fold times greater than g-C3N4 (1818 µmol gcat-1) after 5 h of continuous light-irradiation. Moreover, produced heterostructure exhibits 81% of Faradaic efficiency and 18% of apparent quantum yield. This work successfully explains how the rise in water splitting is induced by the transfer of photogenerated electrons in a cascade way from p-type Cu2O to the n-type g-C3N4 using density functional theory (DFT) calculations.