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[Display omitted] • The dehydrogenation reaction kinetic model for perhydro-benzyltoluene was proposed. • The effect of the intermediate H6-BT was considered for the first time. • The catalytic distillation dehydrogenation process of perhydro-benzyltoluene was simulated accurately. • The dehydrogenation process yielded an optimal degree of dehydrogenation value of 0.8. • There was an approximate 23.8% reduction in the unit cost at the optimal condition. Catalytic distillation is an effective and important technology for low-temperature dehydrogenation of perhydro-benzyltoluene (H12-BT). However, current researches have unfortunately failed to comprehensively understand the reaction and separation processes, hindering the broader application of catalytic distillation dehydrogenation technology. Therefore, in the study, a comprehensive dehydrogenation reaction kinetic model that accounts for the influence of the intermediate H6-BT was established firstly. Subsequently, the vapor–liquid equilibrium data for the binary systems H12-BT + H6-BT and H6-BT + H0-BT was estimated by utilizing the UNIFAC model, so as to obtain the azeotropes. By developing a modified catalytic distillation model, the catalytic distillation dehydrogenation process was examined. Our exploration revealed the existence of an optimal degree of dehydrogenation value, namely 0.8, within the catalytic distillation dehydrogenation process, yielding an approximate 23.8 % reduction in unit H 2 production cost in comparison to the fully dehydrogenation case. Our findings contribute valuable insights that have the potential to promote the overall development of the hydrogen energy economy. [ABSTRACT FROM AUTHOR]

[Display omitted] • The P, N-co-doped metal-free 3D porous carbon has been successfully constructed by ZiF-8. • The adsorbent possessed excellent adsorption performance for DBT under the cooperation of P and N heteroatoms. • The adsorption mechanism has been well explained by DFT calculations and experiments. Adsorptive desulfurization is an effective technology for removing aromatic sulfur-containing compounds from liquid hydrocarbon fuels, but the existing adsorbents have poor adsorption performance and stability. Herein, P, N-co-doped metal-free 3D porous carbon was first prepared by ZiF-8 and applied in adsorptive desulfurization. The incorporation of P and N heteroatoms changes the surface chemistry of the carbon skeleton, meanwhile, the P doping effectively adjusts the pore structure of the adsorbents. Accordingly, the P-NPC-1000 exhibited a remarkable adsorption capacity of 60.16 mg S/g for dibenzothiophene (DBT), with a 32% increase in adsorption capacity compared to solely N-doped carbon (45.41 mg S/g). It also demonstrated excellent reusability with adsorption capacity from 54.22 to 48.14 mg S/g after 6 cycles. The Langmuir and the pseudo-second-order kinetic models presented best fitting results for DBT adsorbing on the P-NPC-1000. Moreover, the adsorption mechanism was further investigated through DFT calculations and special adsorption experiments. It was proved that the P- and N- sites cooperate synergistically to enhance the interaction between P, N-co-doped carbon and DBT. The acid-base interaction and polar interaction between P-/N-sites and DBT, together with the pore structure, make the P-NPC-1000 highly promising in adsorptive desulfurization. [ABSTRACT FROM AUTHOR]