Abstract
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 H2 and O2. 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.
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