Photocatalytic technology based on heterojunction structure has been proved to be an effective way to solve environmental pollution and energy crisis. The effective carrier concentration plays an important role in improving the performance of heterojunction photocatalyst. In this work, CuSbS 2 (CAS)-CdS-ZnO was prepared by simple 3-steps microwave irradiation method to reveal the influence of energy band structure on photocatalytic performance. Adding CdS could regulate band alignment to translate the “cliff-like” conduction band offset of CAS-ZnO to “spike-like”. That could effectively reduce the carrier recombination rate to improve the photocatalytic degradation activity, which could completely degraded Rhodamine B (RhB) after 80 min under a solar simulation, highest rate constant (0.02028 min −1 ) and good stability. Furthermore, the transformation of charge transfer mechanism from the Z-type to Ⅱ-type by adding CdS were confirmed by experiments and density functional theory (DFT) calculations. This change could raise the energy level of photoelectrons, resulting in CAS-CdS-ZnO with a certain photocatalytic hydrogen evolution capacity (42.37 μmol g −1 h −1 ). This work reveals the important role of band structure in photocatalytic properties and applications of heterojunction.
Hydrogen production by photoelectrocatalytic (PEC) decomposition of water is a promising pathway for green hydrogen acquisition. The construction of highly efficient and low-cost HER catalyst is the key to the commercialization of hydrogen production. Ni–Mo–B/TNTs (titanium dioxide nanotubes) nanocatalysts were prepared by a one-step electrodeposition method. Due to the synergistic effect of the nonmetallic B and the transition metal Ni–Mo, the composite photoelectrode exhibited a low overpotential and high stability in an alkaline electrolyte. Density functional theory (DFT) calculations confirmed that the ternary catalyst Ni–Mo–B/TNTs significantly optimized the adsorbed hydrogen intermediates, lowered the free-energy barriers of hydrogen adsorption, and facilitated the desorption of H 2 , which resulted in an enhancement of HER activity.
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