Density Functional Theory Study of Benzene Adsorption on Small Pd and Pt Clusters
作者： Maurício T. de M. Cruz , José Walkimar de M. Carneiro , Donato A. G. Aranda , Michael Bühl
DOI: 10.1021/JP072572C
关键词:
摘要: Restricted and unrestricted B3LYP/LANL2DZ B3LYP/6-31G(d) calculations are employed to study the adsorption of benzene on small Pd7, Pd(7+3), Pt7, Pt(7+3) clusters. give bridge-30 site as most stable for Pd7 cluster, while Pd(7+3) is strongly tilted, leading an mode where two π-bonds more interact with metal cluster. Unrestricted (triplet spin state) favor tilted conformations so that both di-π-hcp stable. On Pt7 clusters even restricted lead di-π stable, a result reinforced by formalism, which also favors mode. The differences between much larger platinum than palladium, related fact atomic palladium...
acs.org
mpg.de
core.ac.uk
sci-hub.se 参考文章(52)
H. Ohtani, M. A. Van Hove, G. A. Somorjai, Molecular structure of benzene coadsorbed with carbon monoxide on palladium(111): a dynamical low-energy electron diffraction analysis The Journal of Physical Chemistry. ,vol. 92, pp. 3974- 3982 ,(1988) , 10.1021/J100324A057
Alfons Baiker, Progress in asymmetric heterogeneous catalysis: Design of novel chirally modified platinum metal catalysts1Communication presented at the First Francqui Colloquium, Brussels, 19–20 February 1996.1 Journal of Molecular Catalysis A: Chemical. ,vol. 115, pp. 473- 493 ,(1997) , 10.1016/S1381-1169(96)00352-4
J.F.M. Aarts, N.R.M. Sassen, Vibrational spectra of C6H6 and C6H5D adsorbed on Pd(111): A comparative study of electron energy loss spectra Surface Science. ,vol. 214, pp. 257- 275 ,(1989) , 10.1016/0039-6028(89)90422-6
D. Majumdar, S. Roszak, K. Balasubramanian, Interaction of benzene (Bz) with Pt and Pt2: A theoretical study on Bz–Pt2, Bz2–Pt, Bz2–Pt2, and Bz3–Pt2 clusters Journal of Chemical Physics. ,vol. 114, pp. 10300- 10310 ,(2001) , 10.1063/1.1373691
G. D. Waddill, L. L. Kesmodel, Benzene chemisorption on palladium surfaces. I. High-resolution electron-energy-loss vibrational spectra and structural models. Physical Review B. ,vol. 31, pp. 4940- 4946 ,(1985) , 10.1103/PHYSREVB.31.4940
P. Jeffrey Hay, Willard R. Wadt, Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals Journal of Chemical Physics. ,vol. 82, pp. 299- 310 ,(1985) , 10.1063/1.448975
Ana Valcárcel, Anna Clotet, Josep M. Ricart, Françoise Delbecq, Philippe Sautet, Comparative DFT study of the adsorption of 1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(1 1 1) and Pd(1 1 1) surfaces Surface Science. ,vol. 549, pp. 121- 133 ,(2004) , 10.1016/J.SUSC.2003.11.036
Min Chi Tsai, E. L. Muetterties, Platinum metal surface chemistry of benzene and toluene Journal of the American Chemical Society. ,vol. 104, pp. 2534- 2539 ,(1982) , 10.1021/JA00373A034
W. T. Tysoe, R. M. Ormerod, R. M. Lambert, G. Zgrablich, A. Ramirez-Cuesta, Overlayer structure and kinetic behavior of benzene on palladium(111) The Journal of Physical Chemistry. ,vol. 97, pp. 3365- 3370 ,(1993) , 10.1021/J100115A046
P. R. N. De Souza, D. A. G. Aranda, J. W. De M. Carneiro, C. Da S. B. De Oliveira, O. A. C. Antunes, F. B. Passos, Theoretical study on the adsorption of aromatic compounds on platinum clusters International Journal of Quantum Chemistry. ,vol. 92, pp. 400- 411 ,(2003) , 10.1002/QUA.10520