Theoretical Investigation of H₂ Interactions on ZnO Cluster: DFT Approach

Abstract

A computational study on adsorption and dissociation mechanisms of H2 molecule on ZnO cluster was analysed using Density Functional Theory (DFT) approach in Gaussian 09 software. The stable sites for hydrogen adsorption were inferred from the adsorption energy and bond length. Further investigations such as Mulliken charge, HOMO–LUMO energy gap and intrinsic reaction coordinate (IRC) were performed for the stable adsorption sites. It infers that the (ZnO)6 cluster has the highest binding energy of 1.851[Formula: see text]eV (O-site) and the least binding energy of [Formula: see text]3.865[Formula: see text]eV (O-site), showing most favorable size for both adsorption and dissociation of H2 molecule. The IRC plot clearly shows the dissociation mechanism of hydrogen on the ZnO cluster.

Stability, spectroscopic, electrochemistry and QTAIM analysis of Cu-Znn−1On clusters for glucose sensing application: A study on theoretical and experimental insights

“…The structural parameters (distances (Å) and angles (°)) are indicated on each Figure (see Figure 3 a). The calculated parameters are compared with those in the literature [ 47 , 48 , 49 , 50 , 51 ]. The relaxation energies (in a.u.)…”