Boundary effect on the adsorption properties of H₂ on charged MgC_aH_b complex

Abstract

In this article, the equilibrium structure, binding energy, and electronicare investigated by using all electrons density-functional calculations. The boundary effect for the adsorption property of H 2 on charged MgC a H b complex is investigated by using several structures based on benzene ring molecules. A method for calculating the pathways for the synthesis of MgC a H b nþ is presented here, and also the kinetic stability of these charged hydrogen-covered MgC a H b nþ complexes is also discussed. We find that the Mg doped complex with appropriate charge can enhance adsorption of hydrogen molecular.