Adsorption of hydrogen in defective carbon nanotube: modelling and consequent investigations using statistical physics formalism

ABSTRACT

Experimental adsorption isotherms of hydrogen in CNT samples (CNT-A, activated CNT-A CNT-B and activated CNT-B) at T?=?77, 87 and 90?K have been fitted using some theoretical model expressions treated by statistical physics through the grand canonical ensemble. The monolayer model with single energy is selected to fit and interpret the experimental data obtained with CNTs. The physico-chemical parameters, interfering in the adsorption process and implicated in the model expressions, could be directly determined from the experimental data through numerical simulation. Three parameters of the model are fitted, namely the number of hydrogen molecule per site n, the interstitial site density N_m and the energetic parameter P_1/2. The evolution of these parameters as function of temperature is plotted and interpreted in relation to adsorption process. Finally, the thermo-dynamic potential functions, which involve in the adsorption mechanism like free enthalpy of Gibbs G_a, internal energy E_int and entropy S_a, are derived by statistical physics calculations from the selected model.