Graphdiyne-supported single-atom Sc and Ti catalysts for high-efficient CO oxidation

Single-layer graphdiyne was proposed as substrate for single-atom Sc and Ti catalysts with much larger binding energy and higher thermal migration barrier than graphene. By density functional theory calculations, the electronic properties, thermal stabilities and catalytic abilities of Sc and Ti adatoms on single-layer graphdiyne were theoretically investigated. The results indicate that the C sites on graphdiyne surface are the most stable binding sites for Sc and Ti adatoms. The high migration barrier prevents the aggregation of Sc and Ti adatoms on graphdiyne surface. On graphdiyne-Sc or graphdiyne-Ti, CO could be catalytically oxidated by a four-step reaction. The reaction is both energetically and kinetically favorable with low potential barriers. Overall, Sc and Ti adatoms on single-layer graphdiyne would be excellent catalysts for CO oxidation.