The Topology Impact Hydrogen Storage Capacity Y-Decorated on Porous Graphene

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Yasareh F.; KAZEMPOUR A.; BEHJATMANESH ARDAKANI R.

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Journal: Journal of Iranian Chemical Engineering (Farsi Edition) Year:2020 | Volume:19 | Issue:111 Page(s): 6-15

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Information Journal Paper

Title

The Topology Impact Hydrogen Storage Capacity Y-Decorated on Porous Graphene

Author(s)

Yasareh F. | KAZEMPOUR A. | BEHJATMANESH ARDAKANI R. | Issue Writer Certificate

Keywords

Porous GrapheneQ1

Hydrogen StorageQ1

Y-DecoratedQ1

Plane WaveQ1

Abstract

Hydrogen Storage capacity of yttrium (Y)-decorated on Porous Graphene (PG) was examined through density functional theory calculations. PGs were selected considering topological symmetries. Our calculations show that the most stable locations for adsorption of Y are located on the center of carbon rings and the polarization and the hybridization mechanisms both contribute to the Y atom adsorption on PGs. Analysis of charge density difference demonstrated that the presence of Y could play an efficient role for stronger adsorption of hydrogen molecules rather than increasing pore sizes. Compared to H2 adsorption on graphene, injecting topological defect such as hexagon porous and decoration with a transition metal atom such as Y can effectively create much more conductive states at Fermi energy. A maximum of four hydrogen molecules can be adsorbed on Y-PGs system. The highest average adsorption energy is related to Porous Graphene with larger pore size with average absorption energies of 0. 513 eV.

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APA: Copy

Yasareh, F., KAZEMPOUR, A., & BEHJATMANESH ARDAKANI, R.. (2020). The Topology Impact Hydrogen Storage Capacity Y-Decorated on Porous Graphene. IRANIAN CHEMICAL ENGINEERING JOURNAL, 19(111 ), 6-15. SID. https://sid.ir/paper/381462/en

Vancouver: Copy

Yasareh F., KAZEMPOUR A., BEHJATMANESH ARDAKANI R.. The Topology Impact Hydrogen Storage Capacity Y-Decorated on Porous Graphene. IRANIAN CHEMICAL ENGINEERING JOURNAL[Internet]. 2020;19(111 ):6-15. Available from: https://sid.ir/paper/381462/en

IEEE: Copy

F. Yasareh, A. KAZEMPOUR, and R. BEHJATMANESH ARDAKANI, “The Topology Impact Hydrogen Storage Capacity Y-Decorated on Porous Graphene,” IRANIAN CHEMICAL ENGINEERING JOURNAL, vol. 19, no. 111 , pp. 6–15, 2020, [Online]. Available: https://sid.ir/paper/381462/en

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