This paper describes the influences of active metal, promoter and chelating agent on the properties of hydro-desulfurization catalyst. The use of chelating agent, especially its combination with common promoters e.g., EDTA-P, has an important meaning to develop highly active catalyst, specifically to unify the active metal dispersion degree and sulfurization degree in some extent, however, they are contradictory in conventional cognition. In the aspect of carriers, composition and nanometer carriers have more excellent performances in acidity, pores structure and metal-carrier interaction than common carriers, and are the developing trend in the future and should be a breakthrough mainly in preparation methods. We also pointed out the decisive factors to improve the activity of the catalyst: higher sulfurization degree of active metal oxide and higher aspect ratios of active phase crystal morphology, and the proper acidity and pores structure can be considered the key factors for deep desulfurization whose mainly obstacle is the desulfurization of large rigid molecules, e.g., dibenzothiophene and 4, 6-dimethyl substituted dibenzothiophene. Based on above that, We discussed the suitable hydrodesulfurization (HDS) catalyst for coal tar, aiming at providing some theoretical guidance for the "design" of coal tar HDS catalyst.
To improve the transition state (TS) search capability in complex chemical environments, AMK_Mountain is constructed based on the automated reaction mechanisms and kinetics (AutoMeKin) package. AMK_Mountain does not distinguish the reaction type of the TSs, which is beneficial to obtaining a more comprehensive reaction mechanism. In this study, the first step of the alkaline hydrolysis process of nitrocellulose monomer was adopted as the research object, and 730 possible initial configurations are constructed and 22 TSs pass high‐level calculations. Energy difference and interaction region indicator reveal that the first step of alkaline hydrolysis is mainly the combination of nitrogen‐containing functional groups at the positions α and β with hydroxide anions, followed by the formation of nitric acid and the further loss of protons to form nitrate. Overall, in combination with GFN2‐xTB and ORCA, the AMK_Mountain technique provides a reliable method for the location of the TSs in complex environments.
The automated reaction mechanisms and kinetics (AutoMeKin) program evolved from transition state search using chemical dynamics simulations (TSSCDS). It combines a series of empirical, semi-empirical and ab initio calculation methods...
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