Inherent surface heterogeneity of carbon black by one-shot structure analysis using hybrid reverse molecular dynamics simulation

Analyses of the surface properties of carbon materials have been limited despite their importance for adsorption, catalysis, and electrochemical reactions. In this study, the bulk and surface structures of carbon black were comprehensively evaluated by one-shot structure analysis using the hybrid reverse molecular dynamics (HRMD) simulations, in which X-ray or electron diffraction was evaluated by the simulations. The one-shot structure analysis agreed with observations obtained by other experimental methods such as transmission electron microscopy, Raman scattering spectra, and X-ray photoelectron spectroscopy. The carbon black surface had less crystallinity and stability than its bulk with smaller graphene unit sizes. Peeling carbon black with an electron beam exposed the bulk structure to the surface, which was immediately reconstructed into structural defects. These findings highlight the importance of understanding the surface-layer structures of carbon materials to facilitate applications in catalysis and sensing.