Density functional theory (DFT) and microcalorimetric investigations of CO adsorption on Pt clusters

摘要: Microcalorimetric measurements were conducted at 573 K of CO adsorption on Pt clusters supported in L-zeolite. The measured heat is 175 kJ/mol, and the decreases to 90 kJ/mol near saturation coverage. Quantum chemical calculations performed using density functional theory study interaction with 10-atom clusters. atop-sites calculated be 209 while a lower 142 for bridge-sites. These values decrease 197 102 population two bridge-sites, respectively, same Pt10 cluster. 157 when six molecules adsorb initial agreement experimental theoretical reported single-crystal surfaces. higher may caused by more σ-donation from sp orbitals atop-sites. bridge-sites becomes negatively charged platinum C-O stretching frequencies neutral agree data.