Discovery of Graphene Growth Alloy Catalysts Using High-Throughput Machine Learning.

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

SUBMITTER: Li X 

PROVIDER: S-EPMC10636790 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature