Exchange Functionals and Basis Sets for Density Functional Theory Studies of Water Splitting on Selected ZnO Nanocluster Catalysts.

ABSTRACT: In this communication, we use density functional theory (DFT) to study the structural (geometry) and electronic properties (vertical detachment energy and electron affinity) of ZnO monomers and dimers that can be used to form ZnO clusters of different sizes, with a view to adapting one or more of them as catalysts or photocatalysts, standing alone or on suitable substrates like graphene, to split water. We also investigate different pairs of exchange functionals and basis sets to optimize their choice in our DFT calculations and to compare the singlet-triplet energy gaps of small ZnO clusters of different sizes to select an optimal cluster size for water splitting. We find that the B3LYP/DGDZVP2 exchange functional/basis set is a reliable combination for use with DFT to calculate the geome

SUBMITTER: Perera DC 

PROVIDER: S-EPMC9026035 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature