Geometry optimizations were performed with Gaussian 0943
with B3LYP functional.44 Stuttgart RSC 1997 basis set containing
effective core potentials (ECP)45,46 was used for transition
metals. The 6-311+G(2d,p) and the 6-31+G(d) basis sets were
used for alkali metals and all other atoms, respectively. The longrange
van der Waals (vdW) interactions were assumed to have
minimal effect on the adsorption energies on the basis of the
consistent trend in the adsorption energies on the CuY cluster
obtained with B3LYP and ωB97X-D47 functionals as shown
in Figure S1 of the Supporting Information. Geometry optimizations
of the isolated adsorbate molecules, of the bare cationexchanged
zeolite clusters, and of the adsorption complexes were
carried out separately. The adsorption energy of each adsorbate
was calculated from the electronic energies of three independent
geometry optimization calculations: