A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage
Hydrogen adsorption and storage on calcium-decorated, boron-doped graphene was explored using density functional theory simulations based on local density approximation and generalized gradient approximation methods. The clustering problem for calcium-decorated graphene was investigated and it was s...
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| Published in | Carbon (New York) Vol. 49; no. 5; pp. 1561 - 1567 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
Kidlington
Elsevier Ltd
01.04.2011
Elsevier |
| Subjects | |
| Online Access | Get full text |
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| Abstract | Hydrogen adsorption and storage on calcium-decorated, boron-doped graphene was explored using density functional theory simulations based on local density approximation and generalized gradient approximation methods. The clustering problem for calcium-decorated graphene was investigated and it was shown that individual calcium atoms are not stable on pure graphene, and formation of aggregates is favorable. Substitutional boron doping can eliminate the clustering problem for Ca atoms on graphene. Up to four hydrogen molecules can stably bind to a Ca atom on a graphene plane with substitutional doping of a single boron atom. The average binding energy of ∼0.4
eV/H
2 is in the range that permits H
2 recycling at ambient conditions. Two binding mechanisms contribute to the adsorption of H
2 molecules: polarization of the H
2 molecule under the electric field produced by the Ca–graphene dipole, and hybridization of the
3d orbitals of Ca with the
σ orbitals of H
2. Double-sided Ca-decorated graphene doped with individual boron atoms of 12
at.% can theoretically reach a gravimetric capacity of 8.38
wt.% hydrogen. |
|---|---|
| AbstractList | Hydrogen adsorption and storage on calcium-decorated, boron-doped graphene was explored using density functional theory simulations based on local density approximation and generalized gradient approximation methods. The clustering problem for calcium-decorated graphene was investigated and it was shown that individual calcium atoms are not stable on pure graphene, and formation of aggregates is favorable. Substitutional boron doping can eliminate the clustering problem for Ca atoms on graphene. Up to four hydrogen molecules can stably bind to a Ca atom on a graphene plane with substitutional doping of a single boron atom. The average binding energy of similar to 0.4 eV/H sub(2) is in the range that permits H sub(2) recycling at ambient conditions. Two binding mechanisms contribute to the adsorption of H sub(2) molecules: polarization of the H sub(2) molecule under the electric field produced by the Ca-graphene dipole, and hybridization of the 3d orbitals of Ca with the sigma orbitals of H sub(2). Double-sided Ca-decorated graphene doped with individual boron atoms of 12 at.% can theoretically reach a gravimetric capacity of 8.38 wt.% hydrogen. Hydrogen adsorption and storage on calcium-decorated, boron-doped graphene was explored using density functional theory simulations based on local density approximation and generalized gradient approximation methods. The clustering problem for calcium-decorated graphene was investigated and it was shown that individual calcium atoms are not stable on pure graphene, and formation of aggregates is favorable. Substitutional boron doping can eliminate the clustering problem for Ca atoms on graphene. Up to four hydrogen molecules can stably bind to a Ca atom on a graphene plane with substitutional doping of a single boron atom. The average binding energy of ∼0.4eV/H₂ is in the range that permits H₂ recycling at ambient conditions. Two binding mechanisms contribute to the adsorption of H₂ molecules: polarization of the H₂ molecule under the electric field produced by the Ca–graphene dipole, and hybridization of the 3d orbitals of Ca with the σ orbitals of H₂. Double-sided Ca-decorated graphene doped with individual boron atoms of 12at.% can theoretically reach a gravimetric capacity of 8.38wt.% hydrogen. Hydrogen adsorption and storage on calcium-decorated, boron-doped graphene was explored using density functional theory simulations based on local density approximation and generalized gradient approximation methods. The clustering problem for calcium-decorated graphene was investigated and it was shown that individual calcium atoms are not stable on pure graphene, and formation of aggregates is favorable. Substitutional boron doping can eliminate the clustering problem for Ca atoms on graphene. Up to four hydrogen molecules can stably bind to a Ca atom on a graphene plane with substitutional doping of a single boron atom. The average binding energy of ∼0.4 eV/H 2 is in the range that permits H 2 recycling at ambient conditions. Two binding mechanisms contribute to the adsorption of H 2 molecules: polarization of the H 2 molecule under the electric field produced by the Ca–graphene dipole, and hybridization of the 3d orbitals of Ca with the σ orbitals of H 2. Double-sided Ca-decorated graphene doped with individual boron atoms of 12 at.% can theoretically reach a gravimetric capacity of 8.38 wt.% hydrogen. |
| Author | Beheshti, Elham Nojeh, Alireza Servati, Peyman |
| Author_xml | – sequence: 1 givenname: Elham surname: Beheshti fullname: Beheshti, Elham – sequence: 2 givenname: Alireza surname: Nojeh fullname: Nojeh, Alireza – sequence: 3 givenname: Peyman surname: Servati fullname: Servati, Peyman email: peymans@ece.ubc.ca |
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| Keywords | Binding Polarization Gradient Calcium Dipoles Hydrogen Doping Hybridization Mechanism Boron Storage Adsorption Simulation Binding energy Density functional method Recycling Aggregate Electric fields Orbital Local density approximation |
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on Dewar’s landmark contribution to organometallic chemistry publication-title: J Organomet Chem |
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| Snippet | Hydrogen adsorption and storage on calcium-decorated, boron-doped graphene was explored using density functional theory simulations based on local density... |
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| SubjectTerms | adsorption boron calcium Chemistry Cross-disciplinary physics: materials science; rheology electric field energy Exact sciences and technology Fullerenes and related materials; diamonds, graphite General and physical chemistry graphene hydrogen Materials science Physics recycling Specific materials Surface physical chemistry |
| Title | A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage |
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