Tokarev, AAvdeenkov, AVLangmi, Henrietta WBessarabov, DG2015-08-192015-08-192015-03Tokarev, 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 524-5280363-907Xhttp://onlinelibrary.wiley.com/doi/10.1002/er.3268/epdfhttp://hdl.handle.net/10204/8091Copyright: 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 524-528Boron-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.enHydrogen storagePhysical adsorptionDensity functional theoryArticleTokarev, 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/10204/8091Tokarev, 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/10204/8091Tokarev 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.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 -