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Structural Isomerism

Structural Isomerism

Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can be...

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Codoping synergistic effects in N-doped SrTiO(3) for higher energy conversion efficiency.

Wei Wei¹, Ying Dai, Meng Guo

¹School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, PR China.

Physical Chemistry Chemical Physics : PCCP

|June 8, 2010

Summary

Codoping strontium titanate (SrTiO3) with nitrogen and other elements enhances its efficiency as a visible light photocatalyst. This approach reduces defects and improves electron-hole separation for better energy conversion.

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Area of Science:

Materials Science
Solid State Chemistry
Photocatalysis

Background:

Wide band gap metal oxide semiconductors are crucial for photocatalysis.
Understanding codoping effects is key to optimizing photocatalyst performance.
Nitrogen-doped strontium titanate (SrTiO3) is a promising host material.

Purpose of the Study:

To investigate the synergistic effects of codoping nitrogen-doped SrTiO3 with various nonmetal and metal elements.
To determine how codoping influences material properties relevant to photocatalysis.
To identify optimal codopants for enhancing visible light photocatalytic activity.

Main Methods:

First-principles calculations were employed to study codoped SrTiO3 systems.
The effects of codoping with H, F, Cl, Br, I, V, Nb, Ta, Sc, Y, and La were analyzed.
Structural distortions, electronic band structures, and defect properties were examined.

Main Results:

Codoping with nonmetals (H, F) and most metals (except Ta) reduces nitrogen doping energy costs, improving nitrogen solubility.
Codoping induces greater octahedral distortion, creating internal fields that enhance electron-hole separation and reduce recombination.
Defect-free, narrowed band gap structures were achieved, except for N/Sc-codoped SrTiO3.
Passivation of nitrogen-related defect acceptors via donor-acceptor electron transfer was observed.

Conclusions:

Codoping nitrogen-doped SrTiO3 offers a viable strategy to create efficient visible light photocatalysts.
The approach avoids compensating vacancy defects and minimizes recombination centers.
Passivated donor/acceptor codoping is a promising route for developing new visible light-driven photocatalysts with high energy conversion efficiency.