A DFT study for adsorption of CO and H₂ on Pt-doped ZnO nanocluster

Using density functional theory calculations, we studied structural, electronic and adsorption properties of CO and H-2 adsorption on the Pt doped (ZnO)(12) nanoclusters. The more suitable position for the Pt atom is its lateral doping on the nanocluster surface. The lower energy gap for the Ptdoped (ZnO)(12) nanoclusters denotes that their conductivity is higher in comparison with the bare nanocluster. The results showed quite a reasonable increase in CO and H-2 gas molecules adsorption energies on the nanoclusters compared with the pristine (ZnO)(12) due to Pt doping. The sensitivity of the electronic and adsorption properties to the number of molecules was calculated as well. Upon CO adsorption on the Ptdoped (ZnO)(12) nanoclusters energy, it is better when no more than two molecules can be attached to one Pt atom, while H-2 adsorption provides at least three hydrogen molecules on Pt atom. Also, changes in electronic spectra of nanoclusters under the influence of adsorbed CO and H-2 molecules imply a decline in conductivity in such systems. These investigations proved that the Pt doped (ZnO)(12) nanoclusters can be proposed as an approachable candidate in gas sensors for detecting CO and H-2 gas. Also, the calculation results of H-2 adsorption on Pt doped (ZnO)(12) nanoclusters can help in consideration of the possibility of hydrogen storage media creation.