Charge transport, interfacial interactions and synergistic mechanisms in BiNbO4/MWO4 (M = Zn and Cd) heterostructures for hydrogen production: insights from a DFT+U study
文献情報
Francis Opoku, Krishna Kuben Govender, Cornelia Gertina Catharina Elizabeth van Sittert, Penny Poomani Govender
In the 21st century, the growing demand of global energy is one of the key challenges. The photocatalytic generation of hydrogen has attracted extensive attention to discuss the increasing global demand for sustainable and clean energy. However, hydrogen evolution reactions normally use the economically expensive rare noble metals and the processes remain a challenge. Herein, low-cost BiNbO4/MWO4(010) heterostructures are studied for the first time to check their suitability towards photocatalytic hydrogen production. A theoretical study with the aid of density functional theory (DFT) is used to investigate the synergistic effect, ionisation energy, electron affinities, charge transfer, electronic properties and the underlying mechanism for hydrogen generation of BiNbO4/MWO4(010) heterostructures. The experimental band gaps of bulk ZnWO4, CdWO4 and BiNbO4 are well reproduced using the DFT+U method. The calculated band edge position shows a type-II staggered band alignment and the charge transfer between BiNbO4 and MWO4 monolayers results in a large interfacial built-in potential, which will favour the separation of charge carriers in the heterostructures. The effective mass of the photoinduced holes is higher compared to the electrons, making the heterostructures useful in hydrogen production. The relatively low ionisation energy and electron affinity for the heterostructures compared to the monolayers make them ideal for photocatalysis applications due to their small energy barrier for the injection of electrons and creation of holes. The BiNbO4/MWO4(010) heterostructures are more suitable for photocatalytic hydrogen production due to their strong reducing power relative to the H+/H2O potential. This study sheds light on the less known BiNbO4/ZnWO4(010) heterostructures and the fully explored electronic and optical properties will pave way for future photocatalytic water splitting applications.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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