A theoretical characterization of the interaction of water with oxidized carbonaceous clusters

作者：Oubal M; Picaud S^*; Rayez M T; Rayez J C

来源：Carbon, 2010, 48(5): 1570-1579.

DOI：10.1016/j.carbon.2009.12.054

Quantum mechanical calculations are used to study the interaction of water molecules with oxidized carbonaceous clusters, modeling soot primary particles emitted by aircraft engines First, the interaction of atomic oxygen with the face or the edges of small graphite crystallites of nanometer size is modeled at a quantum level, leading to the formation of graphene-oxide-like clusters Then, a similar quantum approach is used to characterize the adsorption of one to six water molecules on the resulting clusters, in order to better understand, at a molecular level, the role of such oxidized sites on the hydrophilic properties of soot it is shown that epoxid

• 出版日期2010-4