Abstract

A systematic computational study of surface reactivity for pure and mono-hydrogenated carbon nanocoes (CNCs) formed from graphene sheets as functions of disclination angle, cone size and hydrogenation sites has been investigated through density functional (DFT) calculations and at the B3LYP/3-21G level of theory. Five disclination angles (60°, 120°, 180°, 240° and 300°) are applied and at any disclination angle four structures with different sizes are studied. For comparison, pure and mono-hydrogenated boron nitride nanocones (BNNCs) with disclination angles 60°, 120°, 180°, 240° and 300° are also investigated. The hydrogenation is done on three different sites, HS1 (above the first neighbor atom of the apex atoms), HS2 (above one atom of the apex atoms) and HS3 (above one atom far from the apex atoms). Our calculations show that the highest surface reactivity for pure CNCs and BNNCs at disclination angles 60°, 180° and 300° is 23.50 Debye for B41N49H10 cone and at disclination angles 120° and 240° is 15.30 Debye for C94H14 cone. For mono-hydrogenated CNCs, the highest surface reactivity is 22.17 Debye for C90H10-HS3 cone at angle 300° and for mono-hydrogenated BNNCs the highest surface reactivity is 28.97 Debye for B41N49H10-HS1 cone when the hydrogen atom is adsorbed on boron atom at cone angle 240°.

Highlights

  • The hallow shape and the curvature of CNTs that are not present in bulk graphite make them easier to storage hydrogen inside and outside the tube surface

  • The main idea behind this work is to investigate the ability of carbon nanocoes (CNCs) and boron nitride nanocones (BNNCs) for hydrogen storage via surface reactivity study

  • At any disclination angle for CNCs and BNNCs, four structures with different sizes are studied in order to understand the effect of the size on the surface reactivity of NCs, except for BNNCs with disclination angles 60 ̊, 180 ̊ and 300 ̊ eight structures for each disclination angle are studied

Read more

Summary

Introduction

The hallow shape and the curvature of CNTs that are not present in bulk graphite make them easier to storage hydrogen inside and outside the tube surface. The main idea behind this work is to investigate the ability of CNCs and BNNCs for hydrogen storage via surface reactivity study. At any disclination angle for CNCs and BNNCs, four structures with different sizes are studied in order to understand the effect of the size on the surface reactivity of NCs, except for BNNCs with disclination angles 60 ̊, 180 ̊ and 300 ̊ eight structures for each disclination angle are studied. The hydrogenation is done on three different sites, HS1 (above the first neighbor atom of the apex atoms), HS2 (above one atom of the apex atoms) and HS3 (above one atom far from the apex atoms) These results could be useful for testing the capability of CNCs and BNNs as hydrogen storage systems

Methods
Results
Conclusion

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.