Penta-Octa B<sub>4</sub>C<sub>2</sub>N<sub>3</sub>: A New 2D Material for High-Performance Energy Applications
Penta-octagraphene (POG) is a newly suggested two-dimensional carbon allotrope recognized for its distinct configuration and fascinating electronic characteristics. This work presents a new inorganic counterpart of POG, named POG-B<sub>4</sub>C<sub>2</sub>N<sub>3</sub>, designed through density functional theory (DFT) calculations. This new structure exhibits a direct band gap transition at the X-point, measured at 0.32/0.86 eV with PBE/HSE functionals. Mechanical properties were comprehensively assessed, showcasing its Young's modulus (<i>Y</i><sub><i>max</i></sub>/<i>Y</i><sub><i>min</i></sub> = 157.12/100.84 N/m) and shear modulus (<i>G</i><sub><i>max</i></sub>/<i>G</i><sub><i>min</i></sub> = 83.03/38.09 N/m), alongside Poisson's ratio (ν<sub><i>max</i></sub>/ν<sub><i>min</i></sub> = 0.58/-0.09), indicating that POG-B<sub>4</sub>C<sub>2</sub>N<sub>3</sub> is an auxetic material. Additionally, Li decoration on this monolayer was studied to investigate its potential to enhance hydrogen storage through physisorption. The Li@POG-B<sub>4</sub>C<sub>2</sub>N<sub>3</sub> system shows robust physisorption (adsorption energies ranging from -0.35 to -0.19 eV), high hydrogen storage capacity (8.35 wt %), and effective hydrogen desorption dynamics, positioning this novel material as a promising platform for reversible hydrogen storage.
Authors
- Júlio R. Sambrano (ORCID: https://orcid.org/0000-0002-5217-7145)
- Xihao Chen (ORCID: https://orcid.org/0000-0001-5580-5656)
- Nicolas F. Martins (ORCID: https://orcid.org/0000-0001-7653-0428)
- José A.S. Laranjeira (ORCID: https://orcid.org/0000-0002-8366-7227)
- Jiazhuo Wang
Institutions
- Chongqing University of Arts and Sciences (CN)
- Universidade Estadual Paulista (Unesp) (BR)
Publication Details
- Journal
- Langmuir
- Published
- 2025-02-22
- DOI
- https://doi.org/10.1021/acs.langmuir.4c05139
- Citations
- 17
- Primary Topic
- MXene and MAX Phase Materials
- Type
- article
- Field-Weighted Citation Impact
- 8.80
Funders
- Fundação de Amparo à Pesquisa do Estado de São Paulo
- Conselho Nacional de Desenvolvimento Científico e Tecnológico
- Chongqing Municipal Education Commission