Here, we investigate the band structure, density of states, photocatalytic activity, and heterojunction mechanism of WS₂ with CeO₂ (CeO₂@WS₂) as a photoactive heterostructure. In this heterostructure, CeO₂′s growth within WS₂ layers is achieved through ultrasonicating WS₂ and intercalating CeO₂′s precursor within the WS₂ interlayers, followed by hydrothermal treatment. Through a set of density functional calculations, we demonstrate that CeO₂ and WS₂ form an interface through a covalent bonding that can be highly stable. The electrochemical impedance spectroscopy (EIS) found that the CeO₂@WS₂ heterostructure exhibits a remarkably higher conductivity (22.23 mS cm⁻²) compared to either WS₂ and CeO₂, assignable to the interface in CeO₂@WS₂. Furthermore, in a physically mixed CeO₂-WS₂ where the interaction between particles is noncovalent, the resistance was significantly higher (0.67 mS cm⁻²), confirming that the heterostructure in the interface is covalently bonded. In addition, Mott-Schottky and the bandgap measurements through Tauc plots demonstrate that the heterojunction in CeO₂ and WS₂ is type II. Eventually, the CeO₂@WS₂ heterostructure indicated 446.7 µmol g ⁻¹ CO₂ generation from photocatalytic oxidation of a volatile organic compound (VOC), formic acid, compared to WS₂ and CeO₂ alone.

在这里，我们研究了 WS ₂与 CeO ₂ (CeO ₂ @WS ₂ ) 作为光活性异质结构的能带结构、态密度、光催化活性和异质结机制。在该异质结构中，CeO ₂在WS ₂层内的生长是通过对WS ₂进行超声处理并将CeO ₂的前体插入到WS ₂夹层内，然后进行水热处理来实现的。通过一组密度泛函计算，我们证明了CeO ₂和WS ₂通过共价键形成高度稳定的界面。电化学阻抗谱（EIS）发现，与WS ₂和CeO ₂相比，CeO ₂ @WS ₂异质结构表现出明显更高的电导率（22.23 mS cm ^-2 ），这归因于CeO ₂ @WS ₂中的界面。此外，在物理混合的CeO ₂ -WS ₂中，颗粒之间的相互作用是非共价的，电阻明显更高（0.67 mS cm ^-2 ），证实了界面中的异质结构是共价键合的。此外，莫特-肖特基和通过Tauc图的带隙测量表明CeO ₂和WS ₂中的异质结是II型。最终，与单独的WS ₂和CeO ₂相比，CeO ₂ @WS ₂异质结构表明，挥发性有机化合物(VOC)、甲酸的光催化氧化产生了446.7 µmol g ^-1 CO ₂ 。