Hydrogen storage potential of some all-metal and non-metal clusters is analyzed within a conceptual density functional theory framework. Role of aromaticity and charges on various atoms is found to be important. Nucleus independent chemical shift and different reactivity descriptors are made use of. Reaction enthalpy, reaction electrophilicity and interaction energy highlight the efficacy of the hydrogen adsorption. A temperature � pressure phase diagram provides insights into the required temperature and pressure values where the reaction Gibbs free energy is negative.

Hydrogen storage potential of some all-metal and non-metal clusters: A conceptual DFT study

244th National Meeting (2012)

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