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RISN–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approach
Due to the suitable possibility of the hydrogen storage applications in the liquid organic hydrogen carriers (LOHCs), a systematic analysis of the chemisorption pathway of hydrogen on N–ethylcarbazole doped fullerene ...
Theoretical evaluation of N-Alkylcarbazoles potential in hydrogen release
Alkyl chain effect (ethyl, propyl and butyl) on the dehydrogenation mechanism of H12-N-alkylcarbazoles has been investigated theoretically under various different conditions. Gibbs energies of activation of about 107.88 ...
Theoretical evaluation of symmetrical α,α′,δ,δ′-tetramethyl cucurbit[6]uril for haloalkane 1-(3-chlorophenyl)- 4-(3-chloropropyl)-piperazinium and chloroform encapsulation
In the present study, structures and electronic properties of inclusion complexes of TMeQ[6] with PZ+ and CHCl3 were investigated, using the density functional theory calculations and molecular dynamic (MD) simulations. ...
Alkyl Chain Length Dependence of Hydrogen Storage of N-Ethylcarbazole: A Theoretical Study
There is not clear relationship between alkyl chain length and LOHCs stability. But because
of increasing steric hindrance with growth alkyl chain, first step of dealkylation becomes less
pronounced [1]. The ...
Computational Study on the Mechanism of N-Ethylcarbazole Hydrogenation
Hydrogenation kinetics and mechanism of NEC was studied. The hydrogenation is performed
step by step and the third hydrogenation stage is rate-determining step. Moreover, some
analysis on the obtained TSs and ...
N-Ethylcarbazole Doped in Fullerene Nano-cage as a New Hydrogen Carrier
Here, we have performed first principle calculations at the B3LYP/6-311++G(d,p) level. The mechanism of hydrogen storage on NEC@fullerene (NEC@C60) have been examined via six separated steps. Based on the calculations, it ...
HYDROGEN ADSORPTION ON THE NANOSTRUCTURES DOPED WITH NITROGEN, BORON AND ALUMINIUM, DENSITY FUNCTIONAL THEORY APPROACH
We investigated and discussed the interaction of hydrogen atoms with nanocones and graphene derived from the nanocones based on the density functional theory through the calculation of the adsorption energy and, change in ...
Hydrogen Storage by N-ethylcarbazol as a New Liquid Organic Hydrogen Carrier: A DFT Study on the Mechanism
Recently new ways to use renewable sources with sufficient efficiency attract most of the attentions for employment in industrial applications. Most of the researches have been emphasized to discover and examine new materials ...
A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase
Theoretical investigation by employing the density functional theory has been performed on the kinetics and mechanism of cyclo-diglycine (piperazine-2,5-dione) thermal decomposition reaction in the gas phase. Five major ...
A Joint MD/QM Study on the Possibility of Alkaloids Detection by Cucurbiturils and Graphene oxide-cucurbituril Composites
In the present study, molecular dynamics (MD) simulations and density functional theory (DFT) were applied to monitor the sensing procedure of some alkaloid molecules by cucurbit[n]urils (CB[n]s, [n] is the number of ...