Ultrafast Interlayer Charge Separation, Enhanced Visible‐Light Absorption, and Tunable Overpotential in Twisted Graphitic Carbon Nitride Bilayers for Water Splitting

Moiré pattern superlattice formed by 2D van der Waals layered structures have attracted great attention for diverse applications. In experiments, the enhancement of catalytic performance in twisted bilayer systems is reported while its mechanism remains unclear. From high‐accuracy first‐principles a...

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Bibliographic Details
Published in:Advanced materials (Weinheim) 2021-11, Vol.33 (44), p.e2104695-n/a
Main Authors: Zhang, Xirui, Wu, Tong, Yu, Chao, Lu, Ruifeng
Format: Article
Language:English
Subjects:
Bilayers
Carbon
Carbon nitride
charge separation
Charge transfer
Electromagnetic absorption
graphitic carbon nitride
Hydrogen evolution
Interlayers
Layered materials
Materials science
moiré pattern superlattices
Molecular dynamics
overpotential
Oxygen evolution reactions
Separation
Superlattices
visible‐light absorption
Water splitting
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Summary:Moiré pattern superlattice formed by 2D van der Waals layered structures have attracted great attention for diverse applications. In experiments, the enhancement of catalytic performance in twisted bilayer systems is reported while its mechanism remains unclear. From high‐accuracy first‐principles and time‐dependent ab initio nonadiabatic molecular dynamics calculations, ultrafast interlayer charge transfer within 120 fs, excellent charge separation, improved visible‐light absorption, and satisfactory overpotentials for the hydrogen evolution and oxygen evolution reactions in twisted graphitic carbon nitride (g‐C3N4) bilayers are found, which are beneficial to photocatalytic, photo‐electrocatalytic, or electrocatalytic water splitting. This work provides insightful guidance to advanced nanocatalysis based on twisted layered materials. Taking g‐C3N4 as a representative example, it is theoretically found that twisted bilayers are endowed with good charge separation, ultrafast interlayer charge transfer, and enhanced visible‐light absorption. Due to the induced large moiré potentials, the overpotentials of HER and OER on the twisted bilayers are significantly reduced. Therefore, twist is better and of great potential in catalysis.
ISSN:0935-9648
1521-4095
DOI:10.1002/adma.202104695