Temperature-pressure phase diagrams are generated through the study of hydrogen adsorption on the (N(4)C(3)H)(6)Li(6) cluster at the B3LYP/6-31+G(d) level of theory. The possibility of hydrogen storage in an associated 3D functional material is also explored. Electronic structure calculations are performed to generate temperature-pressure phase diagrams so that the temperature-pressure zones are identified where the Gibbs free energy change associated with the hydrogen adsorption process on (N(4)C(3)H)(6)Li(6) cluster becomes negative and hence thermodynamically favorable. Both adsorption and desorption processes are likely to be kinetically feasible as well.
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Das et al. (2012) studied this question.
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