Title: | Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries |
Contributor(s): | Hussain, Tanveer (author) ; Olsson, Emilia (author); Alhameedi, Khidhir (author); Cai, Qiong (author); Karton, Amir (author) |
Publication Date: | 2020-05-07 |
Early Online Version: | 2020-04-08 |
DOI: | 10.1021/acs.jpcc.0c01216 |
Handle Link: | https://hdl.handle.net/1959.11/49172 |
Abstract: | | Two-dimensional nanoporous graphene (NPG) with uniformly distributed nanopores has been synthesized recently and shown remarkable electronic, mechanical, thermal, and optical properties with potential applications in several fields. Here, we explore the potential application of NPG as an anode material for Li-, Na-, K-, Mg-, and Ca-ion batteries. We use density functional theory calculations to study structural properties, defect formation energies, metal binding energies, charge analysis, and electronic structures of NPG monolayers. Pristine NPG can bind effectively K+ cations but cannot sufficiently bind the other metal cations strongly, which is a prerequisite of an efficient anode material. However, upon substitution with oxygen-rich functional groups (e.g., O, OH, and COOH) and doping with heteroatoms (B, N, P, and S), the metal binding ability of NPG is significantly enhanced. Of the considered systems, the S-doped NPG (S-NPG) binds the metal cations most strongly with binding energies of -3.87 (Li), -3.28 (Na), -3.37 (K), -3.68 (Mg), and -4.97 (Ca) eV, followed by P-NPG, O-NPG, B-NPG, and N-NPG. Of the substituted NPG systems, O-substituted NPG exhibits the strongest metal binding with binding energies of -3.30 (Li), -2.62 (Na), -2.89 (K), -1.67 (Mg), and -3.40 eV (Ca). Bader charge analysis and Roby-Gould bond indices show that a significant amount of charge is transferred from the metal cations to the functionalized NPG monolayers. Electronic properties were studied by density of states plots, and all the systems were found to be metallic upon the introduction of metal cations. These results suggest that functionalized NPG could be used as a global anode material for Li-, Na-, K-, Mg-, and Ca-ion batteries.
Publication Type: | Journal Article |
Grant Details: | ARC/FT170100373 |
Source of Publication: | The Journal of Physical Chemistry C, 124(18), p. 9734-9745 |
Publisher: | American Chemical Society |
Place of Publication: | United States of America |
ISSN: | 1932-7455 1932-7447 |
Fields of Research (FoR) 2020: | 340701 Computational chemistry 510403 Condensed matter modelling and density functional theory 340302 Macromolecular materials |
Socio-Economic Objective (SEO) 2020: | 170301 Battery storage 170803 Hydro-electric energy 170899 Renewable energy not elsewhere classified |
Peer Reviewed: | Yes |
HERDC Category Description: | C1 Refereed Article in a Scholarly Journal |
Appears in Collections: | Journal Article School of Science and Technology
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