Design of Single Atom Catalysts

• Published in: Advances in physics: X Vol. 6; no. 1
• Main Authors: Yu, Zuran, Xu, Haoxiang, Cheng, Daojian
• Format: Journal Article
• Language: English
• Published: Abingdon Taylor & Francis 01.01.2021; Taylor & Francis Ltd; Taylor & Francis Group
• Subjects: Adsorption; computational design; Copyright; Density functional theory; DFT calculations; Energy; energy descriptors; Graphene; Laboratories; machine-learning; Nanoparticles; Single atom catalysts; structure descriptors

Over the past decade, computational modeling based on density functional theory (DFT) calculations provides a deep insight into the catalytic mechanism of single-atom catalysts (SACs) and paves way for high-throughput screening of promising SACs. This review summarizes computational methods for the...