Enhanced visible light photocatalytic activity of Cu2O via cationic–anionic passivated codoping

Literature Information

Publication Date 2014-11-05
DOI 10.1039/C4CP03631J
Impact Factor 3.676
Authors

Yao Jiang, Hongkunag Yuan


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Abstract

To improve the photocatalytic activity of Cu2O for hydrogen production through water splitting, the band edges of Cu2O should be modified to meet the electronic transition of angular momentum selection rules (Δl = ±1) and match with the hydrogen or oxygen production levels. Upon analyzing the band structure of Cu2O and the chemical potentials of the dopants, we show that passivated codopants such as (Sn + B) can induce superior modification in the band edges of Cu2O: the conduction band edge is changed from the d band character of Cu atoms to the p band character of the Sn atom and shifted slightly downwards, while the valence band edge keeps the d band character of the Cu atoms and energy unchanged, indicating that the stringent requirements get satisfied. Moreover, the optical absorption spectrum of (Sn + B) codoped Cu2O shows a greatly improved absorption of visible light. The calculated defect formation energy shows that the codoping is energetically more favorable than mono-doping due to the Coulomb interactions and charge compensation effects.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

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