Computational Study of H₂O Adsorption, Hydrolysis, and Water Splitting on (ZnO)₃ Nanoclusters Deposited on Graphene and Graphene Oxides.

ABSTRACT: Graphene and graphene oxide (GO)-based metal oxides could play an important role in using metal oxide like zinc oxide (ZnO) as photocatalysts to split water. The π conjugation structure of GO shows greater electron mobility and could enhance the photocatalytic performance of the bare ZnO catalyst by increasing the electron-hole separation. In this work, we use density functional theory (DFT) with the B3LYP exchange functional and DGDZVP2 basis set to study the impact of adsorbing (ZnO)₃ nanoparticles on graphene and four different GO models (GO1, GO2, GO4, and GO5) on the hydration and hydrolysis of water that precedes water splitting to produce H₂ and O₂ atoms in the gas phase and compare them with our previous studies on the bare catalyst in the absence o

SUBMITTER: Perera DC 

PROVIDER: S-EPMC10483521 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature