Discovery of Graphene Growth Alloy Catalysts Using High-Throughput Machine Learning
Date
2023
Authors
Li, X.
Shi, J.Q.
Page, A.J.
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Journal article
Citation
Nano Letters: a journal dedicated to nanoscience and nanotechnology, 2023; 23(21):9796-9802
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Xinyu Li, Javen Qinfeng Shi, and Alister J. Page
Conference Name
Abstract
Despite today’s commercial-scale graphene production using chemical vapor deposition (CVD), the growth of high-quality single-layer graphene with controlled morphology and crystallinity remains challenging. Considerable effort is still spent on designing improved CVD catalysts for producing high-quality graphene. Conventionally, however, catalyst design has been pursued using empirical intuition or trial-and-error approaches. Here, we combine high-throughput density functional theory and machine learning to identify new prospective transition metal alloy catalysts that exhibit performance comparable to that of established graphene catalysts, such as Ni(111) and Cu(111). The alloys identified through this process generally consist of combinations of early- and late-transition metals, and a majority are alloys of Ni or Cu. Nevertheless, in many cases, these conventional catalyst metals are combined with unconventional partners, such as Zr, Hf, and Nb. The approach presented here therefore highlights an important new approach for identifying novel catalyst materials for the CVD growth of low-dimensional nanomaterials.
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Published: October 27, 2023
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© 2023 The Authors. Published by American Chemical Society. This article is licensed under CC-BY-NC-ND 4.0