The sustainable cyclic process of water molecule dissociation on the boron-functionalized graphene monovacancy: First-principles study

The H2O molecule complete dissociation on the boron functionalized graphene monovacancy (BCV) was systematically studied using first-principles calculation. The transferred electron charge from BCV to H2O molecule weakens the interaction between O and H atom in the H2O. The dissociation energies of the first and second H atoms of H2O on BCV are 1.22 and 1.91 eV, respectively. The H2O molecule can be completely dissociated to free H and O atoms. Then the free products can form H-2 and O-2. Especially, the BCV membrane can return to its original state and can be reused. The water dissociation on BCV is sustainable cyclic process with remarkable lower dissociation potential barrier. This is a first report of water dissociation on the BCV membrane.