Activation free energies for formation and dissociation of N–N, C–C, and C–H bonds in a Na–Ga melt

Abstract Bonding energies of N–N, C–C, and C–H in Na–Ga melts and C–H in Ga melts were investigated using first-principles calculations. Activation free energies for formation and dissociation of the above bonds were estimated via the blue-moon ensemble method using constrained molecular dynamics simulations. The dissociation activation energies of the N–N, C–C, and C–H bonds in the Na–Ga melt were about 1.13, 2.71, and 1.58 eV, respectively, and that of the C–H bond in the Ga melt was about 1.40 eV.