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doi:10.1002/9783527628766.biblio

Molecular Descriptors for Chemoinformatics

2009

DOI: 10.1002/9783527628766.biblio

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Material descriptors for photocatalyst/catalyst design

Wang

Zhang

Yang

et al. 2018

WIREs Comput Mol Sci

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Rational design of high-performance photocatalysts/catalysts is crucial for sustainable development. To achieve this goal, a comprehensive understanding and precise description of structure-performance relationships of photocatalysts/catalysts are highly desirable. While photocatalysis/catalysis involves complex systems and processes, approximate descriptors have been proposed for sorting out simple pictures of complicated structure-performance relationships concerned. In this review, some important descriptors involved in photocatalyst/catalyst design including work function, dipole moment, d-band center, and Fermi softness are reviewed first with special attention being paid to their working mechanisms and applications. Then strategies of tuning photocatalytic/catalytic performance on the basis of these descriptors are outlined. Finally, challenges and opportunities for photocatalyst/catalyst design based on descriptor control are discussed.

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Material descriptors for photocatalyst/catalyst design

Wang

Zhang

Yang

et al. 2018

WIREs Comput Mol Sci

View full text Add to dashboard Cite

show abstract

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Bibliography

Cited by 1 publication

References 5,054 publications

Material descriptors for photocatalyst/catalyst design

Material descriptors for photocatalyst/catalyst design

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