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.
|ジャーナル||ACS Division of Petroleum Chemistry, Inc. Preprints|
|出版ステータス||Published - 2003 9月 1|
|イベント||American Chemical Society, Division of Petroleum Chemistry, Preprints - New York, NY., United States|
継続期間: 2003 9月 7 → 2003 9月 11
ASJC Scopus subject areas