Atomic insights into mechanisms of carbon coating on titania nanoparticle during flame synthesis

Carbon-metal oxide (CMO) nanocomposites have seen increasing research due to their extraordinary properties for energy storage materials and photocatalysts. Flame aerosol synthesis provides a promising route producing CMO nanocomposites. Various been successfully synthesized through flame techniques in laboratories. However, detailed understanding of the formation growth mechanisms such is lacking. Therefore, this study, reactive force-field molecular dynamics (ReaxFF MD) was deployed gain atomic insights into initial stage carbon coating on titania nanoparticle. We performed large number simulations with 18 typical hydrocarbon species flames including aliphatics C1–C4 polycyclic aromatic hydrocarbons (PAHs) at temperatures ranging from 400 K 2500 K. found that nanoparticle can not only serve as nucleus physical adsorption surrounding hydrocarbons, but also form CTi/O bonds them, abstract H atoms hydrocarbons. The optimal temperature range T?1200K, because are unstable higher temperatures. At T?1500K, tend gather larger carbonaceous instead onto particle surface, C–C promoted high Small favored be chemically coated particle, while PAH molecules physically absorbed surface stable electronic structure size. Coating tendencies closely related triple bonds.