Temperature-pressure phase diagrams are generated through the study of hydrogen adsorption on the (N4C3H)(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 (N4C3H)(6)Li-6 duster becomes negative and hence thermodynamically favorable. Both adsorption and desorption processes are likely to be kinetically feasible as well.