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Article: Transition-metal-doping-enhanced hydrogen storage in boron nitride systems
| Title | Transition-metal-doping-enhanced hydrogen storage in boron nitride systems |
|---|---|
| Authors | |
| Issue Date | 2006 |
| Publisher | American Institute of Physics. The Journal's web site is located at http://apl.aip.org/ |
| Citation | Applied Physics Letters, 2006, v. 89 n. 15, article no. 153104 How to Cite? |
| Abstract | The authors perform spin-polarized density functional theory simulations on the 3d transition metal (TM) series (Sc to Fe) doped system borazine (B3 N3 H6). The Sc and Ti bind most strongly to borazine but Cr and Mn do not bind at all. With increasing hydrogen content the bound hydrogen species becomes molecular. The maximum amount of hydrogen that can be stored is 4 H2 per TM atom for Sc, Ti, and V dopants (∼6 wt % bound hydrogen). The binding energy of hydrogen in these systems is of the order of -0.3 to -0.7 eV H2, desirable for practical hydrogen storage applications. The optimum dopant is titanium. © 2006 American Institute of Physics. |
| Persistent Identifier | http://hdl.handle.net/10722/262900 |
| ISSN | 2023 Impact Factor: 3.5 2023 SCImago Journal Rankings: 0.976 |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Shevlin, S. A. | - |
| dc.contributor.author | Guo, Z. X. | - |
| dc.date.accessioned | 2018-10-08T09:28:45Z | - |
| dc.date.available | 2018-10-08T09:28:45Z | - |
| dc.date.issued | 2006 | - |
| dc.identifier.citation | Applied Physics Letters, 2006, v. 89 n. 15, article no. 153104 | - |
| dc.identifier.issn | 0003-6951 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/262900 | - |
| dc.description.abstract | The authors perform spin-polarized density functional theory simulations on the 3d transition metal (TM) series (Sc to Fe) doped system borazine (B3 N3 H6). The Sc and Ti bind most strongly to borazine but Cr and Mn do not bind at all. With increasing hydrogen content the bound hydrogen species becomes molecular. The maximum amount of hydrogen that can be stored is 4 H2 per TM atom for Sc, Ti, and V dopants (∼6 wt % bound hydrogen). The binding energy of hydrogen in these systems is of the order of -0.3 to -0.7 eV H2, desirable for practical hydrogen storage applications. The optimum dopant is titanium. © 2006 American Institute of Physics. | - |
| dc.language | eng | - |
| dc.publisher | American Institute of Physics. The Journal's web site is located at http://apl.aip.org/ | - |
| dc.relation.ispartof | Applied Physics Letters | - |
| dc.title | Transition-metal-doping-enhanced hydrogen storage in boron nitride systems | - |
| dc.type | Article | - |
| dc.description.nature | link_to_subscribed_fulltext | - |
| dc.identifier.doi | 10.1063/1.2360232 | - |
| dc.identifier.scopus | eid_2-s2.0-33750022332 | - |
| dc.identifier.volume | 89 | - |
| dc.identifier.issue | 15 | - |
| dc.identifier.spage | article no. 153104 | - |
| dc.identifier.epage | article no. 153104 | - |
| dc.identifier.isi | WOS:000241247900096 | - |
| dc.identifier.issnl | 0003-6951 | - |