Browsing by Subject "density functional theory"

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Evaluation of perhydrodibenzyltoluene dehydrogenation parameters and durability using noble metal catalysts for hydrogen production

Modisha, P.M. (North-West University (South Africa), 2021)

Hydrogen storage using liquid organic hydrogen carrier (LOHC) technology offers numerous advantages over conventional hydrogen storage systems. LOHCs are organic compounds that can store and release hydrogen through catalytic ...
Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

Tokarev, Andrey; Bessarabov, Dmitri G.; Avdeenkov, Alexander V.; Langmi, Henrietta (Wiley, 2015)

Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as ...
Modeling of bimetallic Pt-based electrocatalyst on extended-surface support for advanced hydrogen compression and separation

Tokarev, A.; Bessarabov, D.G. (Elsevier, 2014)

Electrochemical hydrogen compression (EHC) process can be used to purify and separate hydrogen from its mixtures. In this regards question of carbon monoxide (CO) tolerance of electrocatalyst, used in such a process (e.g., ...