Studying the adsorption energy of CO gas molecule in different nano-systems using density function theory

Document Type : Original Article


1 University of Babylon, Environmental Recharge and Study Center, Babylon, Iraq

2 Al-Mustaqbal University College-Medical Physics Department-Babylon-Iraq

3 University of Babylon, Collage of Science- Physics Department, Babylon, Iraq


In this report density function theory calculations were used to computed ground state properties for pure and Aluminum doped nano-system (graphene/boron-nitride). Ground state calculation provide relaxation structure, molecular orbital energy, adsorption process and charge transfer. Hybrid function used in this study was (B3LYP) and basis set 6-31G*. bond length calculation for pure and doped nano-system was agreements with experimental measurements. Adsorption energy calculations show low energy raising during interaction between gas molecule and surface of nano-systems. Also, result show that type of adsorption was physical. Molecular orbital energy doesn’t effect during interaction process. Charge transfer calculation show that CO gas molecule act as donor in system pure graphene, boron-nitride and Al-graphene and act as acceptor in Al-boron-nitride.


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