Ahmad, IqtidarShahid, IsmailAli, AnwarZeb, Shakeel [UNESP]Gao, LeiCai, Jinming2022-04-292022-04-292021-10-07New Journal of Chemistry, v. 45, n. 37, p. 17699-17708, 2021.1369-92611144-0546http://hdl.handle.net/11449/229646The creation of hydrogen by photocatalytic water splitting is a core research area in the worldwide attempts to discover a valid substitute for fossil fuels. Here, van der Waals CdO/PtS2 heterostructures for photocatalytic water splitting with excellent carrier separation and light absorption are reported based on first-principles calculations. Heterostructures with different stacking arrangements, CdO/PtS2-A and CdO/PtS2-B, possess suitable band edges for photocatalytic water splitting. The type-II band alignment with an intrinsic electric field produces efficient resistance to photo-induced charge carrier recombination. The charge carriers are more highly competent to reach the surface and participate in the reaction, which subsequently improves the photocatalytic performance due to a much smaller effective mass of electrons and holes. Moreover, the heterostructures exhibit enhanced optical absorption with an enormous absorption coefficient (105 cm-1) for absorption over a wide range of the visible spectrum compared to monolayers, which represents an efficient boost in photocatalytic activity. Our results demonstrate that CdO/PtS2 is an auspicious and exceptional photocatalyst for solar water splitting. This journal is17699-17708engArtigo10.1039/d1nj03232a2-s2.0-85116452154