TY - CHAP
T1 - Adsorption complexes on oxides
T2 - Density functional model cluster studies
AU - Neyman, K. M.
AU - Pacchioni, G.
AU - Rösch, N.
N1 - Funding Information:
The authors are indebted to Dr. U. Birkenheuer, Prof. H. Knözinger, Dr. V. A. Nasluzov and Prof. G. M. Zhidomirov for valuable contributions to various joint projects. We thank Dipl. Chem. K. Albert for her help during the preparation of figures. We have also profited much from the contributions made by numerous gifted graduate students of the Munich group. The studies described above have been made possible by grants from Deutsche Forschungsgemeinschaft (SFB 338), Bayerischer Forschungsverbund Katalyse (FORKAT), Volkswagen Foundation (Project I/68 691), INTAS (Project 93-1876), and Fonds der Chemischen Industrie. G. P. thanks the Alexander von Humboldt foundation for supporting his work at the Technische Universität München.
PY - 1996
Y1 - 1996
N2 - An overview of recent density functional studies of adsorption complexes formed with oxide and zeolite materials is given. The investigations carried out with the help of the Munich version of the LCGTO-DF program are exemplified by (i) complexes of a CO molecule on regular, defect and impurity sites of a MgO(001) surface, (ii) Brønsted and Lewis centres of zeolites and alumina interacting with CO and N 2 probes, (iii) metal clusters supported on Al 2 O 3 and MgO surfaces, as well as electron-deficient palladium and platinum species in zeolite cavities. A brief account of selected features implemented lately in the LCGTO-DF code is also provided.
AB - An overview of recent density functional studies of adsorption complexes formed with oxide and zeolite materials is given. The investigations carried out with the help of the Munich version of the LCGTO-DF program are exemplified by (i) complexes of a CO molecule on regular, defect and impurity sites of a MgO(001) surface, (ii) Brønsted and Lewis centres of zeolites and alumina interacting with CO and N 2 probes, (iii) metal clusters supported on Al 2 O 3 and MgO surfaces, as well as electron-deficient palladium and platinum species in zeolite cavities. A brief account of selected features implemented lately in the LCGTO-DF code is also provided.
UR - http://www.scopus.com/inward/record.url?scp=77956708354&partnerID=8YFLogxK
U2 - 10.1016/S1380-7323(96)80097-5
DO - 10.1016/S1380-7323(96)80097-5
M3 - Chapter
AN - SCOPUS:77956708354
T3 - Theoretical and Computational Chemistry
SP - 569
EP - 619
BT - Theoretical and Computational Chemistry
PB - Elsevier
ER -