We herein report on the PW-DFT study of molybdenum disulfide catalyst supported on γ-alumina. An Mo 4 S 8 sheet, in a complete periodical environment, was docked to three surfaces of alumina. We found that the alumina surface controlled the orientation and the morphology of MoS 2 sheets. The results show that for all alumina surfaces the Mo-edge- and Mo−S-edge-adsorbed MoS 2 sheets are the most stable configurations.
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Ionescu et al. (2003) studied this question.
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