STUDI ADSORPSI CO PADA KLUSTER Nin q(n=3-5; q=0, 1, -1) MENGGUNAKAN METODE DFT; STUDY OF CO ADSORPTION ON Nin q(n=3-5; q=0, 1, -1) CLUSTERS USING DFT METHOD

Radite Yogaswara, Ria Armunanto

2013 | Disertasi | PROGRAM STUDI S2 ILMU KIMIA

Investigation of CO adsorption have been performed on Nin q(n=3-5; q=0,1,-1) clusters using DFT method with DZVP basis set. The geometry calculation of neutral, cationic and anionic Nin qCO(n=3-5) complexes using electron configuration 3d84s2, 3d84s1, 3d94s2 were done. The multiplicity spin state of neutral Nin q(n=3-5) clusters and the complexes were set to triplet, quintet, septet, nonet dan undectet, whereas both cationic and anionic are doublet, quartet, sextet, octet, dectet dan dodectet. The lowest adsorption energy of neutral and charged Nin qCO(n=3-5) complexes is -90.96 kkal/mol for Ni5CO hollow site followed by Ni5 -CO hollow and Ni5 +CO hollow sites -81.77 kkal/mol and -63.58 kkal/mol respectively. The calculated CO binding energies follow the trend: Nin +CO > Nin -CO > Nin 0CO. According to the interaction energies, CO binding energies on neutral and charged Nin q(n=3-5) clusters are bridge and hollow sites, in which the interactions are nondissociative chemisorption. Dissosiation of C-O bonds take place by homolitic depending on the charged and size of the clusters. C-O bond dissociation can occur on Ni4CO hollow, Ni4 +CO hollow and Ni4 -CO hollow vibrational frequencies at 1090.60 cm-1, 1066.20 cm-1 dan 1120.44 cm-1.

Kata Kunci : Studi Teoritis Adsorpsi CO; Kluster Ni; Kompleks NiCO; Metode DFT