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Material descriptors for photocatalyst/catalyst design
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 11.4 ) Pub Date : 2018-05-08 , DOI: 10.1002/wcms.1369
Xijun Wang 1 , Guozhen Zhang 1 , Li Yang 1 , Edward Sharman 2 , Jun Jiang 1
Affiliation  

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.

中文翻译:

光催化剂/催化剂设计的材料描述符

高性能光催化剂/催化剂的合理设计对于可持续发展至关重要。为了实现此目标,非常需要对光催化剂/催化剂的结构-性能关系进行全面的理解和精确描述。尽管光催化/催化涉及复杂的系统和过程,但已经提出了近似的描述符来整理涉及相关的复杂结构-性能关系的简单图片。在这篇综述中,首先回顾了光催化剂/催化剂设计中涉及的一些重要描述符,包括功函,偶极矩,d带中心和费米柔软度,并特别注意了它们的工作机理和应用。然后概述了基于这些描述符调节光催化/催化性能的策略。最后,
更新日期:2018-05-08
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