화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.120, No.39, 7764-7770, 2016
Design of New Complexes of Inorganic Salts Based on Lithium and Magnesium Hydroxides and Carbonates for Usage as Propellants and Flame Retardants
We study the structure and electronic properties of new moieties of Li- and Mg-based hydroxides and carbonates. DFT calculations at the B3LYP/6-311++G(2d,p) level show superhalogen behavior for the Li(OH)(2), Mg(OH)(3), Li(HCO3)(2) and Mg(HCO3)(2) clusters, which have adiabatic electron affinity 3.19, 3.89, 5.24, and 4.64 eV, respectively. Superalkali behavior has been identified for the Li-2(OH), Li-4(OH)(3), Li2HCO3, and Li-4(HCO3)(3) clusters, which have vertical ionization potential 4.65, 3.89, 4.48, 5.08, and 4.27 eV, respectively. Calculated fragmentation energies along selected channels indicate that some of these molecules possess believable propensity as oxidizers for usage as propellants and fire suppressors.