Browsing Faculty of Engineering by Subject "density functional theory"
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Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms
(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
(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., ...