Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO<sub>2</sub> reduction, and hydrogen evolution-Reference-Cited by-同舟云学术

Bayesian optimization of single-atom alloys and other bimetallics: efficient screening for alkane transformations, CO₂ reduction, and hydrogen evolution

Published:2023 Issue:35 Volume:11 Page:19128-19137
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Kayode Gbolade O.¹,Hill Avery F.¹,Montemore Matthew M.¹^ORCID

Affiliation:

1. Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, LA 70118, USA

Abstract

We leveraged Bayesian optimization (BO) to search for potential high-performing catalysts. Our BO workflow can be initialized with as few as 2 to 8 data points, and often identifies the optimal single-atom alloy surface in just a few iterations.

Funder

BIRD Foundation

National Science Foundation

Tulane University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/TA/D3TA02830E

Reference57 articles.

1. Single-Atom Alloy Catalysis