The understanding of valuable catalytic and adsorptive properties of heterogeneous catalysts at atomic and electronic levels is essential for the design of novel catalysts. Computer simulation studies can significantly contribute to provide a rational interpretation of the observed experimental results and suggest modification of new catalysts. Our recent work on the application of integrated computer simulation methods to investigate the structure and catalytic properties of solid surfaces including zeolites, transition metals and their oxides have been reviewed in this paper. We have emphasized the effectivity and applicability of integrated computer simulation system to solve the problems in a variety of targets of industrial and academic importance.
Published in Bulletin of Materials Science, Volume 22, Issue 5, 1999, pages 851-861.
© Bulletin of Materials Science 1999, Indian Academy of Sciences
Ammal, S. S. C., Takami, S., Kubo, M., & Miyamoto, A. (1999). Integrated computational chemistry system for catalysts design. Bulletin of Materials Science, 22(5), 851-861.