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Insights on hydrogen evolution reaction in transition metal doped monolayer TcS2 from density functional theory calculations
(Elsevier, 2019)
The catalytic activity for hydrogen evolution reaction (HER) in monolayer TcS2 has been investigated using vander Waals corrected density functional theory. Also, the influence of transition metal dopants (Fe, Co, Ni, Pd ...
Evaluation of catalyst activity for release of hydrogen from liquid organic hydrogen carriers
(Elsevier, 2019)
This contribution investigate the effect of parameters for production of hydrogen by catalytic dehydrogenation of perhydrodibenzyltoluene (H18-DBT). The sensitivity of the dehydrogenation reaction to temperature (290–320 ...
Catalytic dehydrogenation of the liquid organic hydrogen carrier octahydroindole on Pt (111) surface: ab initio insights from density functional theory calculations
(Elsevier, 2019)
Ab initio calculations based on dispersion-corrected density functional theory were used to gain insight into the adsorption properties of reactants and products involved in the catalytic dehydrogenation of octahydroindole ...
The prospect of hydrogen storage using liquid organic hydrogen carriers
(ACS, 2019)
Reducing CO2 emissions is an urgent global priority. The enforcement of a CO2 tax, stringent regulations, and investment in renewables are some of the mitigation strategies currently in place. For a smooth transition to ...