| Full text | |
| Author(s): |
Oliveira, Eliezer Fernando
;
Batagin-Neto, Augusto
;
Galvao, Douglas Soares
Total Authors: 3
|
| Document type: | Journal article |
| Source: | MRS ADVANCES; v. 5, n. 52-53, p. 6-pg., 2020-01-01. |
| Abstract | |
Recently, an experimental study developed an efficient way to obtain sulfur-doped gamma-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 gamma-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. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 16/18499-0 - Investigation on the structural, mechanical and functional properties of carbon-based nanostructures |
| Grantee: | Eliezer Fernando de Oliveira |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 19/07157-9 - DESIGNING NEW 3D STRUCTURES FROM ZEOLITE TEMPLATES FOR 3D PRINTING APPLICATIONS |
| Grantee: | Eliezer Fernando de Oliveira |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |