Al or Si decorated graphene-oxide: A promising material for capture and activation of ethylene and acetylene

Abstract In this work, quantum chemical calculations are performed to compare adsorption behavior of ethylene and acetylene molecules over Al- or Si-decorated graphene oxide (Al/Si-GO). The corresponding adsorption energies, geometrical parameters and net charge-transfer values are calculated using the dispersion-corrected DFT calculations. The obtained large adsorption energies of the Al and Si atoms over GO suggest that both Al-GO and Si-GO are stable enough to be used as a stable substrate to capture and activate ethylene or acetylene. The results show that the adsorption of C 2 H 4 or C 2 H 2 on Al-GO is more favorable than over Si-GO surface, mainly due to the orbital interactions between the adsorbate and surface. Also, the DFT calculations reveal that the interaction of C 2 H 2 with both surfaces is stronger than that of C 2 H 4 . Our findings are applicable for future theoretical and experimental studies about the interaction of hydrocarbons with light metaldecorated graphene-based materials as well as heterogeneous catalysis.