The adsorption of C containing organic molecules on the novel Pd5 and Pt5 cluster decorated WSe2 nanosheets: A DFT study

The reaction of C containing molecules including C 3 H 6 O, C 2 H 2 , C 2 H 4 , C 6 H 6 and CH 2 O molecules with Pt 5 cluster decorated WSe 2 nanosheets was investigated theoretically. The stability of the Pd 5 and Pt 5 cluster functionalized WSe 2 monolayers was described based on the formation energy formalism. Both Pd 5 and Pt 5 clusters are strongly adsorbed by the Se atoms of the WSe 2 . The electronic properties and adsorption energies of targeted gas molecules with Pt 5 cluster decorated WSe 2 are calculated and discussed. Our examined gas molecules are chemically adsorbed on the Pt sites of Pt 5 -WSe 2 nanosheets with great adsorption energies. The charge density difference calculations reveal the great interactions between gas molecules and the modified substrates after adsorption on the surface and show great charge distributions of Pt 5 -WSe 2 nanosheets. The work functions of the of Pt 5 -WSe 2 adsorption complexes exhibit large difference with respect to the bare Pt 5 -WSe 2 nanosheets, indicating the changes in the electron features upon molecule adsorption.