ENGINEERING THE NANOPORE EDGE OF GRAPHENE USING FUNCTIONAL GROUPS AND DOPING TO ENHANCE SODIUM ADSORPTION AS THE CANDIDATE FOR AN ANODE SODIUM-ION BATTERY
Using renewable energy sources is one effort to reduce the greenhouse effect caused by fossil fuels. Because renewable energy sources are intermittent, the energy storage technology that can be used anytime and anywhere is required. The sodium-ion battery (SIB) as an alternative energy storage syste...
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id-itb.:650642022-06-20T11:47:44Z ENGINEERING THE NANOPORE EDGE OF GRAPHENE USING FUNCTIONAL GROUPS AND DOPING TO ENHANCE SODIUM ADSORPTION AS THE CANDIDATE FOR AN ANODE SODIUM-ION BATTERY Nenni Indonesia Theses Anode sodium ion battery, graphene nanopore, edge of graphene nanoribbons, functional groups and doping, DFT. INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/65064 Using renewable energy sources is one effort to reduce the greenhouse effect caused by fossil fuels. Because renewable energy sources are intermittent, the energy storage technology that can be used anytime and anywhere is required. The sodium-ion battery (SIB) as an alternative energy storage system to the lithium-ion battery (LIB) shows tremendous potential. Still, it has issues, such as low capacity and rate due to its sizeable ionic size (Na), which complicates the intercalation process into the graphite structure (commonly used in LIB). One of the reasons Na cannot form graphite intercalation compounds is the local interaction repulsion between Na and a single layer of graphene. Inadequate interaction contributes to a reduction in Na storage capacity. The formation of a nanopore as a Na-binding site in the structure of graphene has succeeded in increasing the adsorption ability of Na. Because the nanopore formation usually results in different graphite edges with varying reactivity (which have the potential to increase Na adsorption), the nanopore motif must be reviewed to obtain the most optimal configuration for Na binding. To investigate the effect of edges on Na adsorption ability, a one-dimensional model of graphene nanoribbons (GNRs) with zigzag (ZGNRs) and armchair (AGNRs) edges was used in this study. The two edges were modified by the termination of hydrogen (H-), oxygen (carbonyl (O=), hydroxyl (HO-), and carboxyl (HOOC-)) functional groups and heteroatom doping (B, N, S, and P). The thermodynamic stability and tendency of Na adsorption at the edge site were determined using density functional theory (DFT) by modifying functional groups and heteroatom doping. The lowest formation energy was used to select the optimal edge structure of ZGNRs and AGNRs, because the lower the formation energy, the easier it is to fabricate. The addition of oxygen functional groups and dopants reduces the total energy of the system while strengthening Na adsorption when compared to Na adsorption on pristine graphite or graphene, according to an analysis of formation and adsorption energies. When compared to other types of functional groups, the O= and HOOC- functional groups were superior in increasing the ability of Na adsorption, with the strongest Na adsorption occurring at the edge of the GNRs. Adsorption energies at the carbon ring sites are stronger at the zigzag and armchair edges with H- and HO- functional groups terminations. The substitution of dopant B and P at the edge of the ZGNRs and AGNRs functional groups further decreases the formation energy and increases the ability of Na adsorption with the tendency for Na adsorption sites to be similar to the functional group system without dopant, namely the strongest Na adsorption occur at the zigzag and armchair edge sites of O= and HOOC- functional groups and the strongest occur at the zigzag and armchair carbon ring sites of the H- and HO- functional groups. The presence of heteroatom dopants, which act as electron donors and acceptors and regulate the overall charge transfer in Na adsorption, can explain the strength of Na adsorption. The HOOC- functional group with B or P doping will easily form on graphene nanopore and provide the suitable requirement of adsorption energy for the SIB anode, with an adsorption energy range between -1.79 eV and -2.94 eV. This study also shows the effect of functional groups and dopants on the ability of Na adsorption as well as a theoretical guideline to determine the pairing of nanopore motifs on graphene edges that increases the Na storage capacity of the SIB anode material. text |
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Using renewable energy sources is one effort to reduce the greenhouse effect caused by fossil fuels. Because renewable energy sources are intermittent, the energy storage technology that can be used anytime and anywhere is required. The sodium-ion battery (SIB) as an alternative energy storage system to the lithium-ion battery (LIB) shows tremendous potential. Still, it has issues, such as low capacity and rate due to its sizeable ionic size (Na), which complicates the intercalation process into the graphite structure (commonly used in LIB). One of the reasons Na cannot form graphite intercalation compounds is the local interaction repulsion between Na and a single layer of graphene. Inadequate interaction contributes to a reduction in Na storage capacity. The formation of a nanopore as a Na-binding site in the structure of graphene has succeeded in increasing the adsorption ability of Na. Because the nanopore formation usually results in different graphite edges with varying reactivity (which have the potential to increase Na adsorption), the nanopore motif must be reviewed to obtain the most optimal configuration for Na binding.
To investigate the effect of edges on Na adsorption ability, a one-dimensional model of graphene nanoribbons (GNRs) with zigzag (ZGNRs) and armchair (AGNRs) edges was used in this study. The two edges were modified by the termination of hydrogen (H-), oxygen (carbonyl (O=), hydroxyl (HO-), and carboxyl (HOOC-)) functional groups and heteroatom doping (B, N, S, and P). The thermodynamic stability and tendency of Na adsorption at the edge site were determined using density functional theory (DFT) by modifying functional groups and heteroatom doping. The lowest formation energy was used to select the optimal edge structure of ZGNRs and AGNRs, because the lower the formation energy, the easier it is to fabricate. The addition of oxygen functional groups and dopants reduces the total energy of the system while strengthening Na adsorption when compared to Na adsorption on pristine graphite or graphene, according to an analysis of formation and adsorption energies. When compared to other types of functional groups, the O= and HOOC- functional groups were superior in increasing the ability of Na adsorption, with the strongest Na adsorption occurring at the edge of the GNRs. Adsorption energies at the carbon ring sites are stronger at the zigzag and armchair edges with H- and HO- functional groups terminations. The substitution of dopant B and P at the edge of the ZGNRs and AGNRs functional groups further decreases the formation energy and increases the ability of Na adsorption with the tendency for Na adsorption sites to be similar to the functional group system without dopant, namely the strongest Na adsorption occur at the zigzag and armchair edge sites of O= and HOOC- functional groups and the strongest occur at the zigzag and armchair carbon ring sites of the H- and HO- functional groups. The presence of heteroatom dopants, which act as electron donors and acceptors and regulate the overall charge transfer in Na adsorption, can explain the strength of Na adsorption. The HOOC- functional group with B or P doping will easily form on graphene nanopore and provide the suitable requirement of adsorption energy for the SIB anode, with an adsorption energy range between -1.79 eV and -2.94 eV. This study also shows the effect of functional groups and dopants on the ability of Na adsorption as well as a theoretical guideline to determine the pairing of nanopore motifs on graphene edges that increases the Na storage capacity of the SIB anode material.
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Nenni ENGINEERING THE NANOPORE EDGE OF GRAPHENE USING FUNCTIONAL GROUPS AND DOPING TO ENHANCE SODIUM ADSORPTION AS THE CANDIDATE FOR AN ANODE SODIUM-ION BATTERY |
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Nenni |
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Nenni |
title |
ENGINEERING THE NANOPORE EDGE OF GRAPHENE USING FUNCTIONAL GROUPS AND DOPING TO ENHANCE SODIUM ADSORPTION AS THE CANDIDATE FOR AN ANODE SODIUM-ION BATTERY |
title_short |
ENGINEERING THE NANOPORE EDGE OF GRAPHENE USING FUNCTIONAL GROUPS AND DOPING TO ENHANCE SODIUM ADSORPTION AS THE CANDIDATE FOR AN ANODE SODIUM-ION BATTERY |
title_full |
ENGINEERING THE NANOPORE EDGE OF GRAPHENE USING FUNCTIONAL GROUPS AND DOPING TO ENHANCE SODIUM ADSORPTION AS THE CANDIDATE FOR AN ANODE SODIUM-ION BATTERY |
title_fullStr |
ENGINEERING THE NANOPORE EDGE OF GRAPHENE USING FUNCTIONAL GROUPS AND DOPING TO ENHANCE SODIUM ADSORPTION AS THE CANDIDATE FOR AN ANODE SODIUM-ION BATTERY |
title_full_unstemmed |
ENGINEERING THE NANOPORE EDGE OF GRAPHENE USING FUNCTIONAL GROUPS AND DOPING TO ENHANCE SODIUM ADSORPTION AS THE CANDIDATE FOR AN ANODE SODIUM-ION BATTERY |
title_sort |
engineering the nanopore edge of graphene using functional groups and doping to enhance sodium adsorption as the candidate for an anode sodium-ion battery |
url |
https://digilib.itb.ac.id/gdl/view/65064 |
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1822277204521779200 |