Theoretical insight into the electronic, optical and photocatalytic properties of InMO4 (M = V, Nb, Ta) photocatalysts
文献信息
Zhen Yin
The electronic and optical properties of InMO4 (M = V, Nb, Ta) photocatalysts are studied using first-principles calculations. For all InMO4, the calculated band gaps are larger than the measured optical gaps, indicating the existence of sub-bandgap transitions. Impurity states and excitons are considered to interpret the characteristic absorption onsets in the measured UV-visible diffuse reflection spectra. The novel visible-light-active water-splitting photocatalytic properties of InMO4 are related to the sub-bandgap transitions. Correlation between the impurity states and the photocatalytic activities is discussed for InMO4via the conventional mechanism of photocatalytic water-splitting on semiconductors. An excitonic mechanism analogous to Photosystem II in plant photosynthesis is also proposed for the photocatalytic water-splitting process on InMO4.
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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.














