Browsing by Subject "M06-HF"
Now showing items 1-1 of 1
-
Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
(Cartagena de Indias, 2021-02-24)A new set of compounds based on N- and S-heterocycles were investigated through Density Functional Theory (DFT) for their use as liquid organic hydrogen carriers (LOHCs). The hydrogenated forms of these compounds could ...