logo
ResearchBunny Logo
Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Chemistry

Single-atom alloy catalysts designed by first-principles calculations and artificial intelligence

Z. Han, D. Sarker, et al.

This groundbreaking research conducted by Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang, Aliaksei Mazheika, Yi Gao, and Sergey V. Levchenko introduces a compressed-sensing data-analytics approach to discover new single-atom alloy catalysts (SAACs). Uncovering over 200 new candidates, this study is set to revolutionize catalyst design with superior alternatives to existing options.

00:00
Playback language: English
Abstract
This research uses a compressed-sensing data-analytics approach parameterized with density-functional inputs to address the challenge of discovering new single-atom alloy catalysts (SAACs). The method predicts the catalytic properties of SAACs efficiently, identifying over 200 promising, previously unreported candidates, some superior to known SAACs. A novel subgroup discovery method analyzes the complex models, highlighting the importance of data analytics in unbiased catalyst design.
Publisher
Nature Communications
Published On
Mar 23, 2021
Authors
Zhong-Kang Han, Debalaya Sarker, Runhai Ouyang, Aliaksei Mazheika, Yi Gao, Sergey V. Levchenko
Tags
single-atom alloy catalysts
compressed-sensing
data analytics
catalytic properties
subgroup discovery
catalyst design

Related Publications

Explore these studies to deepen your understanding of the subject.

Ethical principles in machine learning and artificial intelligence: cases from the field and possible ways forward
Computer Science

Ethical principles in machine learning and artificial intelligence: cases from the field and possible ways forward

S. L. Piano

Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts
Chemistry

Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts

J. Schumann, M. Stamatakis, et al.

Artificial intelligence and social intelligence: preliminary comparison study between AI models and psychologists
Psychology

Artificial intelligence and social intelligence: preliminary comparison study between AI models and psychologists

N. S. Sufyan, F. H. Fadhel, et al.

Reliability and accuracy of artificial intelligence ChatGPT in providing information on ophthalmic diseases and management to patients
Medicine and Health

Reliability and accuracy of artificial intelligence ChatGPT in providing information on ophthalmic diseases and management to patients

F. Cappellani, K. R. Card, et al.

Listen, Learn & Level Up
Over 10,000 hours of research content in 25+ fields, available in 12+ languages.
No more digging through PDFs, just hit play and absorb the world's latest research in your language, on your time.
listen to research audio papers with researchbunny