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Ca functionalized N-doped porphyrin-like porous C60 as an efficient material for storage of molecular hydrogen

Authors
  • Esrafili, Mehdi D.1
  • 1 University of Maragheh, Maragheh, Iran , Maragheh (Iran)
Type
Published Article
Journal
Journal of Molecular Modeling
Publisher
Springer-Verlag
Publication Date
Dec 28, 2021
Volume
28
Issue
1
Identifiers
DOI: 10.1007/s00894-021-05015-5
Source
Springer Nature
Keywords
Disciplines
  • Original Paper
License
Yellow

Abstract

It is widely known that decorating metal atoms on defective carbon nanomaterials is a useful approach to enhance the hydrogen storage capacity of these systems. Herein, density functional theory calculations are used to determine the H2 storage capacity of Ca functionalized nitrogen incorporated defective C60 fullerenes (Ca6C24N24). The strong binding, uniform distribution, and significant positive charges of the Ca atoms make this system effective material for storage of H2. Ca6C24N24 may adsorb a maximum of 6 hydrogen molecules per Ca atom, yielding a total gravimetric density of 7.7 wt %.

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