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Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms

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dc.contributor.author Tokarev, A
dc.contributor.author Avdeenkov, AV
dc.contributor.author Langmi, Henrietta W
dc.contributor.author Bessarabov, DG
dc.date.accessioned 2015-08-19T11:10:36Z
dc.date.available 2015-08-19T11:10:36Z
dc.date.issued 2015-03
dc.identifier.citation Tokarev, A, Avdeenkov, A.V, Langmi, H.W. and Bessarabov, D.G. 2015. Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms. International Journal of Energy Research, vol. 39(4), pp 524-528 en_US
dc.identifier.issn 0363-907X
dc.identifier.uri http://onlinelibrary.wiley.com/doi/10.1002/er.3268/epdf
dc.identifier.uri http://hdl.handle.net/10204/8091
dc.description Copyright: 2015 John Wiley & Sons. Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, please consult the publisher's website. The definitive version of the work is published in the International Journal of Energy Research, vol. 39(4), pp 524-528 en_US
dc.description.abstract Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing, and hydrogen adsorption energy. We found that the new material has extremely high hydrogen storage capacity: 22.5wt%. It is explained by high-density packing of hydrogen molecules into hydrogen layers with specific geometry. In turn, such geometry is determined by the composition and topology of the material. en_US
dc.language.iso en en_US
dc.publisher John Wiley & Sons en_US
dc.relation.ispartofseries Workflow;14655
dc.subject Hydrogen storage en_US
dc.subject Physical adsorption en_US
dc.subject Density functional theory en_US
dc.title Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms en_US
dc.type Article en_US
dc.identifier.apacitation Tokarev, A., Avdeenkov, A., Langmi, H. W., & Bessarabov, D. (2015). Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms. http://hdl.handle.net/10204/8091 en_ZA
dc.identifier.chicagocitation Tokarev, A, AV Avdeenkov, Henrietta W Langmi, and DG Bessarabov "Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms." (2015) http://hdl.handle.net/10204/8091 en_ZA
dc.identifier.vancouvercitation Tokarev A, Avdeenkov A, Langmi HW, Bessarabov D. Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms. 2015; http://hdl.handle.net/10204/8091. en_ZA
dc.identifier.ris TY - Article AU - Tokarev, A AU - Avdeenkov, AV AU - Langmi, Henrietta W AU - Bessarabov, DG AB - Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing, and hydrogen adsorption energy. We found that the new material has extremely high hydrogen storage capacity: 22.5wt%. It is explained by high-density packing of hydrogen molecules into hydrogen layers with specific geometry. In turn, such geometry is determined by the composition and topology of the material. DA - 2015-03 DB - ResearchSpace DP - CSIR KW - Hydrogen storage KW - Physical adsorption KW - Density functional theory LK - https://researchspace.csir.co.za PY - 2015 SM - 0363-907X T1 - Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms TI - Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms UR - http://hdl.handle.net/10204/8091 ER - en_ZA


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