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Mehdi D. Esrafili

Mehdi D. Esrafili

Academic rank: Professor
ORCID:
Education: PhD.
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Faculty: 1
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Research

Title
Li, Na and K Storage Capacity of a Novel 2D Graphitic Carbon-Nitride Membrane, C9N4:A Computational Approach
Type
JournalPaper
Keywords
C9N4; Li batteries; DFT; storage; diffusion.
Year
2023
Journal Chemical Physics Letters
DOI
Researchers Safa Heydari ، Mehdi D. Esrafili ،

Abstract

Density functional theory calculations are used to determine the Li, Na, and K storage capacity of a novel 2D graphitic carbon-nitride membrane, C9N4. Three types of pores are present in C9N4 which are regarded as the favorite sites to adsorb metal atoms. According to the results, this graphene-like porous membrane may be an innovative anode material with a substantial storage capacity of 642 mAh.g-1. Furthermore, this theoretical investigation reveals that Li can easily diffuse between bulk C9N4 layers with an energy barrier of 0.16 eV.