Hydrogen storage by N-ethylcarbazol as a new liquid organic hydrogen carrier: A DFT study on the mechanism

Hydrogenation of the Liquid Organic Hydrogen Carrier Compound Monobenzyl Toluene: Reaction Pathway and Kinetic Effects

“…Mehranfare tal. [8] published at heoretical study on the reaction mechanismo ft he hydrogenation of Nethyl carbazole by applying density functional theory (DFT) calculations.E blagon et al [7b] reported differences in catalytic activity between different sites on rutheniumc atalysts for the hydrogenation of N-ethyl carbazole.H owever, N-ethyl carbazole suffersf rom some severe drawbacks such as ah igh melting point and low thermal stability.…”

“…). Mehranfar et al . published a theoretical study on the reaction mechanism of the hydrogenation of N ‐ethyl carbazole by applying density functional theory (DFT) calculations.…”

Insight into the adsorption of a liquid organic hydrogen carrier, perhydro-i-dibenzyltoluene (i = m, o, p), on Pt, Pd and PtPd planar surfaces

“…The properties of perhydro-dibenzyltoluene as a candidate LOHC have been intensively explored experimentally. 3,6,[36][37][38][39]41,[44][45][46] However, unlike other LOHCs, 5,19,23,40,[47][48][49][50][51][52] it has not yet been intensively explored theoretically. 39,41 Perhydro-dibenzyltoluene exists in different isomeric forms with different isomer congurations.…”

Hydrogenation of dibenzyltoluene and the catalytic performance of Pt/ Al 2 O 3 with various Pt loadings for hydrogen production from perhydro‐dibenzyltoluene

“…To meet the goal set by the U.S. Department of Energy, many heterocycle materials have been proposed. Some of the efficient LOHCs are carbazole derivatives, [14][15][16][17][18][19][20] indole derivatives, [21][22][23][24][25] and acridine/perhydro-acridine. 26 Among these, the pair 9-ethylcarbazole (9-ECZ)/perhydro-9-ethylcarbazole (H12-9-ECZ) was an efficient LOHC that can store and release hydrogen by 5.8 wt% under an operating of 200 C. 9-ECZ carries a disadvantage of turning to solid at room temperature due to its high melting point (68 C).…”