Theoretical study of catalytic steam cracking on a asphaltene model molecule

Reaction scheme of a [asphaltene-Ni]−1 fragment intermediate interacting with H2O to produce asphaltene-NiOH2 or asphalteneH-NiOH. In the last case, the asphaltene is hydrogenated and upgraded after interaction with a catalytic Ni-site and H2O. In addition, a SC bond is broken, suggesting a sulfur elimination during the catalytic steam cracking.