Large-Scale Quantum Chemical Calculation on MoS2 Catalyst and the Effects of Supports

Koutaro Seki, Sugako Kaneda, Ryuji Miura, Akira Endou, Momoji Kubo, Tadao Shibuya, Kazuhiro Inamura, Akira Imamura, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

1 Citation (Scopus)


Large-scale and complicated HDS catalytic systems was simulated using "Colors" code to obtain the detail electronic structures of the MoS2 catalytic species for the understanding of the effects of the support material on the MoS2 species. The binding energy of the "small" MoS2 cluster model obtained by "Colors" code were well reproduced than that obtained by DFT, indicating that "Colors" code had enough ability to represent the electronic states of the MoS2 catalytic species. The outer atoms were more negatively charged. On the other hand, the inner S atoms and Mo atoms possessed more positively charged features. The difference on the atomic charges might be due to the different coordination number of the individual atoms located at the inner and at the outer side of the "large" MoS2 cluster model. The significant electron transfer from the MoS2 species to the γ-Al2O3 support was observed. The results demonstrated the efficiency of "Colors" code towards the theoretical study on the complicated catalytic systems such as the HDS catalysts.

Original languageEnglish
Pages (from-to)161-163
Number of pages3
JournalACS Division of Petroleum Chemistry, Inc. Preprints
Issue number3
Publication statusPublished - 2003 Sept
EventAmerican Chemical Society, Division of Petroleum Chemistry, Preprints - New York, NY., United States
Duration: 2003 Sept 72003 Sept 11


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