Computational studies on triphenyldiyne as a two-dimensional visible-light-driven photocatalyst for overall water splitting

文献情報

出版日 2020-08-17

DOI 10.1039/D0CP03641B

インパクトファクター 3.676

著者

Siyun Qi, Yingcai Fan, Weifeng Li, Mingwen Zhao

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要旨

The high carrier mobility, porous configurations and tunable electronic structures of two-dimensional (2D) carbon materials hold great promise in energy conversion and storage. However, few of them are capable of photocatalytic overall water splitting. Here, by means of first-principles calculations within the quasi-particle approximation and the Bethe–Salpeter equation, we demonstrated a unique framework of triphenylenes (sp2) and acetylenic linkages (sp), namely triphenyldiyne (TDY) that has the electronic band structure suitable for photocatalytic overall water splitting along with pronounced optical absorbance in visible light. The redox ability of its photogenerated electrons is high enough to drive the hydrogen evolution reaction (HER). Through Ni doping with TDY, its overpotential for the oxygen evolution reaction (OER) can be reduced to match the redox ability of its photogenerated holes, enabling the photocatalytic overall water splitting in sunlight without the need of sacrificial reagents. This work offers not only a low-cost, earth-abundant and environmental-friendly photocatalyst, but also a promising strategy for designing highly efficient photocatalysts for overall water splitting.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.