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On the sulfur doping of γ-graphdiyne: A Molecular Dynamics and DFT study

Published online by Cambridge University Press:  13 May 2020

Eliezer Fernando Oliveira
Affiliation:
Gleb Wataghin Institute of Physics, University of Campinas (UNICAMP), Campinas, SP, Brazil. Center for Computational Engineering & Sciences (CCES), University of Campinas (UNICAMP), Campinas, SP, Brazil. Department of Materials Science and Nanoengineering, Rice University, Houston, TX, United States.
Augusto Batagin-Neto
Affiliation:
São Paulo State University (UNESP). Campus of Itapeva, Itapeva 18409-010, SP, Brazil.
Douglas Soares Galvao
Affiliation:
Gleb Wataghin Institute of Physics, University of Campinas (UNICAMP), Campinas, SP, Brazil. Center for Computational Engineering & Sciences (CCES), University of Campinas (UNICAMP), Campinas, SP, Brazil.
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Abstract

Recently, an experimental study developed an efficient way to obtain sulfur-doped γ-graphdiyne. This study has shown that this new material could have promising applications in lithium-ion batteries, but the complete understanding of how the sulfur atoms are incorporated into the graphdiyne network is still missing. In this work, we have investigated the sulfur doping process through molecular dynamics and density functional theory simulations. Our results suggest that the doped induced distortions of the γ-graphdiyne pores prevent the incorporation of more than two sulfur atoms. The most common configuration is the incorporation of just one sulfur atom per the graphdiyne pore.

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Copyright © 2020 Materials Research Society

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On the sulfur doping of γ-graphdiyne: A Molecular Dynamics and DFT study
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