Exploring the potential of graphene oxide frameworks as anode materials for Na-ion batteries applications: a density functional theory study
This study explores the potential applications of graphene oxide frameworks (GOFs) in Na-ion batteries using density functional theory calculations. The GOF's graphene layers are linked by benzenediboronic acid pillars. Ab-initio molecular dynamics simulations demonstrate the thermal stability...
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| Published in: | Applied physics. A, Materials science & processing Vol. 130; no. 5 |
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| Main Authors: | , , , |
| Format: | Journal Article |
| Language: | English |
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01-05-2024
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| Abstract | This study explores the potential applications of graphene oxide frameworks (GOFs) in Na-ion batteries using density functional theory calculations. The GOF's graphene layers are linked by benzenediboronic acid pillars. Ab-initio molecular dynamics simulations demonstrate the thermal stability of the structures. The study calculates adsorption and barrier energy, storage capacity, and open-circuit voltage. The results predict the high mobility of Na in GOF due to the low energy barrier. The layered structure of GOF enables the intercalation of Na-ions. GOF has a Na storage capacity of 947 mAh/g in the form of Na
21
C
36
, which is higher than the reported values for graphite and some other two-dimensional carbon-based materials. The transition from semiconductor to metal, which is an essential condition for the diffusion of ions within the anode material, occurs after Na adsorption. Therefore, GOFs are a promising anode material with high efficiency for Na-ion batteries. |
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| AbstractList | This study explores the potential applications of graphene oxide frameworks (GOFs) in Na-ion batteries using density functional theory calculations. The GOF's graphene layers are linked by benzenediboronic acid pillars. Ab-initio molecular dynamics simulations demonstrate the thermal stability of the structures. The study calculates adsorption and barrier energy, storage capacity, and open-circuit voltage. The results predict the high mobility of Na in GOF due to the low energy barrier. The layered structure of GOF enables the intercalation of Na-ions. GOF has a Na storage capacity of 947 mAh/g in the form of Na21C36, which is higher than the reported values for graphite and some other two-dimensional carbon-based materials. The transition from semiconductor to metal, which is an essential condition for the diffusion of ions within the anode material, occurs after Na adsorption. Therefore, GOFs are a promising anode material with high efficiency for Na-ion batteries. This study explores the potential applications of graphene oxide frameworks (GOFs) in Na-ion batteries using density functional theory calculations. The GOF's graphene layers are linked by benzenediboronic acid pillars. Ab-initio molecular dynamics simulations demonstrate the thermal stability of the structures. The study calculates adsorption and barrier energy, storage capacity, and open-circuit voltage. The results predict the high mobility of Na in GOF due to the low energy barrier. The layered structure of GOF enables the intercalation of Na-ions. GOF has a Na storage capacity of 947 mAh/g in the form of Na 21 C 36 , which is higher than the reported values for graphite and some other two-dimensional carbon-based materials. The transition from semiconductor to metal, which is an essential condition for the diffusion of ions within the anode material, occurs after Na adsorption. Therefore, GOFs are a promising anode material with high efficiency for Na-ion batteries. |
| ArticleNumber | 318 |
| Author | Majidi, R. Vishkayi, S. Izadi Soleimani, H. Rahimpour Peymanirad, F. |
| Author_xml | – sequence: 1 givenname: F. surname: Peymanirad fullname: Peymanirad, F. organization: Computational Nanophysics Laboratory (CNL), Department of Physics, University of Guilan – sequence: 2 givenname: R. orcidid: 0000-0001-8451-3695 surname: Majidi fullname: Majidi, R. email: royamajidi@gmail.com organization: Department of Physics, Shahid Rajaee Teacher Training University, Lavizan – sequence: 3 givenname: S. Izadi surname: Vishkayi fullname: Vishkayi, S. Izadi organization: School of Physics, Institute for Research in Fundamental Science (IPM) – sequence: 4 givenname: H. Rahimpour surname: Soleimani fullname: Soleimani, H. Rahimpour organization: Computational Nanophysics Laboratory (CNL), Department of Physics, University of Guilan |
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| Keywords | Anode material 1,4-Phenyldiboronic acid Theoretical storage capacity Density functional theory Graphene oxide frameworks Na-ion battery |
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| Snippet | This study explores the potential applications of graphene oxide frameworks (GOFs) in Na-ion batteries using density functional theory calculations. The GOF's... |
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| SubjectTerms | Adsorption Anodes Characterization and Evaluation of Materials Condensed Matter Physics Density functional theory Dynamic stability Dynamic structural analysis Electrode materials Energy storage Graphene Ion diffusion Machines Manufacturing Mathematical analysis Molecular dynamics Nanotechnology Open circuit voltage Optical and Electronic Materials Physics Physics and Astronomy Processes Rechargeable batteries Sodium Sodium-ion batteries Storage capacity Structural stability Surfaces and Interfaces Thermal stability Thin Films |
| Title | Exploring the potential of graphene oxide frameworks as anode materials for Na-ion batteries applications: a density functional theory study |
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