Journal of Molecular Catalysis A-Chemical, Vol.191, No.1, 101-112, 2003
A parametrical embedding method for catalytic modeling
In this work, an embedding procedure is proposed for parametric methods. An application to modeling a nickel catalyst supported on gamma-alumina was carried out by considering a set of point charges and parametric functionals to simulate short- and long-range interactions. Several clusters were calculated AlnOm and AlnOmNio (n = 4, 8, 14, 18, 20; m = 6, 12, 21, 27, 30; o = 1-5). An analysis of calculated properties for different cluster sizes indicates that, in order to model chemical properties in an adequate way, a minimum cluster size is required. Results show that the long-range effects in the modeling of Ni cluster formation on alumina have to be considered, because they produce changes in bond energies and charges. (C) 2002 Elsevier Science B.V. All rights reserved.