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SUMMARY:Unravelling adsorption interactions and establishing benchmark acc
 uracy: The case of hydrogen adsorption on low-dimensional materials   - Dr
  Yasmine Al-Hamdani\, UCL
DTSTART:20230215T143000Z
DTEND:20230215T153000Z
UID:TALK194134@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Intermolecular interactions and adsorption at surfaces are fun
 damental processes that underpin a great deal of what we observe in nature
  and impacts what materials we develop for technology. However\, adsorptio
 n covers a broad range of interactions\, from intricate long-range dispers
 ion that manifests from instantaneous electron-electron Coulomb interactio
 ns to charge transfer and covalent bonding. Reliably predicting adsorption
  interactions is therefore an ongoing challenge in computational modelling
  and my work has typically focused on building insight in adsorbed systems
  while carefully navigating key approximations and using state-of-the-art 
 methods to provide accurate benchmarking information. I will use molecular
  hydrogen adsorption on low-dimensional materials to demonstrate how we ca
 n take the 'best of both worlds' and combine work-horse density functional
  theory methods with high-accuracy wavefunction based methods to obtain re
 liable and useful insights for applications such as hydrogen storage. In p
 articular\, I will present on the physisorption of hydrogen on graphene\, 
 carbon nanotube\, and metal decorated graphene\, and focus on the physical
  factors that we find to affect the adsorption energy of hydrogen.  
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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