A First Principle Study of Vanadium Decorated Graphene Oxide As Novel Hydrogen Storage Material

Tuesday, 30 May 2017: 17:20
Churchill A1 (Hilton New Orleans Riverside)
S. Kureshi (Simon Fraser University), A. Tokarev (Simon Fraser University, Hydrogen in Motion Inc. (H2M)), M. Cannon, G. Quan (Hydrogen in Motion Inc. (H2M)), and E. Kjeang (Simon Fraser University)
Transition metal functionalized graphene is good candidate for hydrogens storage material [1-3]. Transition metal atoms interact with carbon of substrate material through Dewar [4] and hydrogen molecules with Kubas [5] interaction and offer good binding energy. However due to higher cohesive energy of transition metals, synthesis of such material remains bottleneck. Boron-doping into graphene has been studied [6-8] to eliminate clustering of transition and alkali metal atoms. In this work, an alternate approach of using graphene oxide as base material is studied. Hydrogen adsorption in vanadium decorated graphene oxide is studied with density functional theory calculations based on generalized gradient approximation. The epoxyl and hydroxyl groups in graphene oxide can provide active sites for the binding of vanadium and help to mitigate the clustering problem. From the preliminary calculations, it is found that graphene oxide has very high binding energy of ~6.2 eV for vanadium, higher than the cohesive energy of vanadium (5.31 eV). Further, single vanadium atom can bind four H2 molecules with an average adsorption energy of -0.5 eV. Graphene oxide is easy to synthesis and based on the value of vanadium binding energy it is easy to decorate with vanadium. Thus, vanadium decorated graphene oxide is promising material for hydrogen storage material.


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