Advancing electrocatalytic reactions through mapping key intermediates to active sites via descriptors

Area of Science:

• Electrocatalysis
• Materials Science
• Computational Chemistry

Background:

• Descriptors are vital for understanding electrocatalytic performance in energy conversion and storage.
• They enable prediction of catalyst activity, reducing reliance on experimental trial-and-error.
• Accurate descriptors are crucial for advancing sustainable energy technologies.

Purpose of the Study:

• To review significant advancements in commonly used descriptors for critical electrocatalytic reactions.
• To classify and introduce different types of descriptors based on reactions and catalysts.
• To discuss the future potential of descriptors in catalyst design and discovery.

Main Methods:

• Summarization of fundamental reaction processes and key intermediates in electrocatalysis.
• Classification and introduction of three main descriptor types: d-band center, intrinsic property, and spin-related descriptors.
• Discussion of multi-type descriptors and their collective impact on catalytic performance.

Main Results:

• Established the crucial role of descriptors in elucidating electrocatalytic mechanisms.
• Introduced and categorized key descriptors including d-band center, intrinsic property, and spin-related descriptors.
• Highlighted the synergistic effect of multi-type descriptors on catalytic performance.

Conclusions:

• Descriptors significantly enhance the understanding of electrocatalytic behavior.
• Future research should focus on integrating multiple descriptor types and leveraging artificial intelligence for accelerated catalyst discovery.
• Descriptors offer a pathway to more efficient and targeted design of advanced electrocatalysts.