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Adsorption properties of fission gases Xe and Kr on pristine and doped graphene: A first principle DFT study

Authors
  • VAZHAPPILLY, T
  • GHANTY, TK
  • JAGATAP, BN
Publication Date
Nov 28, 2017
Identifiers
DOI: 10.1016/j.jnucmat.2017.04.017
OAI: oai:dsapce.library.iitb.ac.in:123456789/19347
Source
DSpace at IIT Bombay
Keywords
License
Unknown
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Abstract

Graphene has excellent adsorption properties due to large surface area and has been used in applications related to gas sorption and separation. The separation of radioactive noble gases using graphene is an interesting area of research relevant to nuclear waste management. Radioactive noble gases Xe and Kr are present in the off-gas streams from nuclear fission reactors and spent nuclear fuel reprocessing plants. The entrapment of these volatile fission gases is important in the context of nuclear safety. The separation of Xe from Kr is extremely difficult, and energy intensive cryogenic distillation is generally employed. Physisorption based separation techniques using porous materials is a cost effective alternative to expensive cryogenic distillation. Thus, adsorption of noble gases on graphene is relevant for fundamental understanding of physisorption process. The properties of graphene can be tuned by doping and incorporation of defects. In this regard, we study the binding affinity of Xe and Kr in pristine and doped graphene sheets. We employ first principle calculations using density functional theory, corrected for dispersion interactions. The structural parameters obtained from the current study show excellent agreement with the available theoretical and experimental observations on similar systems. Noble gas adsorption energies on pristine graphene match very Well with the available literature. Our results show that the binding energy of fission gases Xe and Kr on graphene can be considerably improved through doping the lattice with a heteroatom. (C) 2017 Elsevier B.V. All rights reserved.

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