Investigation of adsorption and decomposition of water molecules on Al & B doped graphene

In this study, aluminum and boron doped graphene has been used as adsorbent and catalyst to decompose water molecules in order to hydrogen production. The study has been done by density function theory and m062x/6-311G method using Gaussian 09 package. The interaction of two water molecules on mentioned nano sheets have been investigated, respectively. In order, the reaction pathway of the only spontaneous adsorbed water molecule decomposition has been studied. Also, the potential energy surfaces of water molecule and mentioned nano sheets have been surveyed. The water molecule adsorption was chemically and spontaneously for both nano sheets. The decomposition process of water molecule has been done in two steps by dissociation of two oxygen-hydrogen bond. The change of enthalpy, activation energy and change of Gibbs free energy for pathway of water decomposition has been calculated. The results shown that the number and position of boron atoms effect on the spontaneity of adsorption and decomposition process for water molecule, indirectly.