Active machine learning model for the dynamic simulation and growth mechanisms of carbon on metal surface

D Zhang and PY Yi and XM Lai and LF Peng and H Li, NATURE COMMUNICATIONS, 15, 344 (2024).

DOI: 10.1038/s41467-023-44525-z

Substrate-catalyzed growth offers a highly promising approach for the controlled synthesis of carbon nanostructures. However, the growth mechanisms on dynamic catalytic surfaces and the development of more general design strategies remain ongoing challenges. Here we show how an active machine-learning model effectively reveals the microscopic processes involved in substrate-catalyzed growth. Utilizing a synergistic approach of molecular dynamics and time-stamped force-biased Monte Carlo methods, augmented by the Gaussian Approximation Potential, we perform fully dynamic simulations of graphene growth on Cu(111). Our findings accurately replicate essential subprocesses-from the preferred diffusion of carbon monomer/dimer, chain or ring formations to edge- passivated Cu-aided graphene growth and bond breaks by ion impacts. Extending our simulations to carbon deposition on metal surfaces like Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111), our results align closely with experimental observations, providing a practical and efficient approach for designing metallic or alloy substrates to achieve desired carbon nanostructures and explore further reaction possibilities. Understanding the surface growth mechanism of carbon nanostructures would help designing better catalysts. Here, the authors combine active machine learning force fields with time-stamped Monte Carlo methods, to dynamically predict carbon growth on metal surfaces.

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