@article{nokey,

title = {TPDH-Graphene as a New Anodic Material for Lithium Ion Battery: DFT-Based Investigations},

author = {Juan Gomez Quispe and Bruno Ipaves and Douglas Soares Galvao and Pedro Alves da Silva Autreto

},

url = {https://pubs.acs.org/doi/full/10.1021/acsomega.4c06252},

doi = {4c06252},

year  = {2024},

date = {2024-09-03},

urldate = {2024-09-03},

journal = {ACS Omega},

volume = {9},

issue = {37},

pages = {39195–39201},

abstract = {The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIBs), was investigated through density functional theory calculations. The results indicate that Li-atom adsorption is moderate (around 0.70 eV), allowing for easy desorption. Moreover, energy barriers (0.08–0.20 eV), diffusion coefficient (>6 × 10–6 cm2/s), and open circuit voltage (0.29 V) calculations show rapid Li atom diffusion on the TPDH-gr surface, stable intercalation of lithium atoms, and good performance during the charge and discharge cycles of the LIB. These findings, combined with the intrinsic metallic nature of TPDH-gr, indicate that this new 2D carbon allotrope is a promising candidate for use as an anodic LIB material.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{nokey,

title = {Exploring the Electronic and Mechanical Properties of TPDH-Nanotube: Insights from Ab initio and Classical Molecular Dynamics Simulations },

author = {Juan Gomez Quispe and Douglas Soares Galvao and Pedro Alves da Silva Autreto },

url = {https://ui.adsabs.harvard.edu/abs/2024arXiv240619536G/abstract},

doi = {2406.19536},

year  = {2024},

date = {2024-06-27},

journal = {ACSOmega},

pages = {15},

abstract = {Tetra-Penta-Deca-Hexa-graphene (TPDH) is a new 2D carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, and hexagonal carbon rings. When TPDH-graphene is sliced into quasi-one-dimensional (1D) structures like nanoribbons, it exhibits a range of behaviors, from semi-metallic to semiconducting. An alternative approach to achieving these desirable electronic (electronic confinement and/or non-zero electronic band gap) properties is the creation of nanotubes (TPDH-NT). In the present work, we carried out a comprehensive study of TPDH-NTs combining Density Functional Theory (DFT) and Classical Reactive Molecular Dynamics (MD). Our results show structural stability and a chiral dependence on mechanical properties. Similarly to standard carbon nanotubes, TPDH-NT can be metallic or semiconductor. MD results show Young's modulus values exceeding 700 GPa, except for nanotubes with very small radii. However, certain chiral TPDH-NTs (n,m) display values both below and above 700 GPa, particularly for those with small radii. The analyses of the angle and C-C bond length distributions underscore the significance of the tetragonal and pentagonal rings in determining the mechanical response of TPDH-NTs (n,0) and (0,n), respectively. },

keywords = {},

pubstate = {published},

tppubtype = {article}

}