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Author Khalilov, U.; Uljayev, U.; Mehmonov, K.; Nematollahi, P.; Yusupov, M.; Neyts, E.C.; Neyts, E.C. pdf  doi
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  Title Can endohedral transition metals enhance hydrogen storage in carbon nanotubes? Type A1 Journal article
  Year (down) 2024 Publication International journal of hydrogen energy Abbreviated Journal  
  Volume 55 Issue Pages 640-610  
  Keywords A1 Journal article; Engineering sciences. Technology; Modelling and Simulation in Chemistry (MOSAIC); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract The safe and efficient use of hydrogen energy, which is in high demand worldwide today, requires efficient hydrogen storage. Despite significant advances in hydrogen storage using carbon-based nanomaterials, including carbon nanotubes (CNTs), efforts to substantially increase the storage capacity remain less effective. In this work, we demonstrate the effect of endohedral transition metal atoms on the hydrogen storage capacity of CNTs using reactive molecular dynamics simulations. We find that an increase in the volume fraction of endohedral nickel atoms leads to an increase in the concentration of physisorbed hydrogen molecules around single-walled CNTs (SWNTs) by approximately 1.6 times compared to pure SWNTs. The obtained results provide insight into the underlying mechanisms of how endohedral transition metal atoms enhance the hydrogen storage ability of SWNTs under nearly ambient conditions.  
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  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 001142427400001 Publication Date 2023-11-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0360-3199 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.2 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 7.2; 2024 IF: 3.582  
  Call Number UA @ admin @ c:irua:202315 Serial 9006  
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