A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery
Advanced battery materials are urgently desirable to meet the rapidly growing demand for portable electronics and power. The development of a high-energy-density anode is essential for the practical application of B<sup>3+</sup> batteries as an alternative to Li-ion batteries. Herein, we...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-04-01
|
| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/12/8/1280 |
| _version_ | 1797444539801141248 |
|---|---|
| author | Mustapha Umar Chidera C. Nnadiekwe Muhammad Haroon Ismail Abdulazeez Khalid Alhooshani Abdulaziz A. Al-Saadi Qing Peng |
| author_facet | Mustapha Umar Chidera C. Nnadiekwe Muhammad Haroon Ismail Abdulazeez Khalid Alhooshani Abdulaziz A. Al-Saadi Qing Peng |
| author_sort | Mustapha Umar |
| collection | DOAJ |
| description | Advanced battery materials are urgently desirable to meet the rapidly growing demand for portable electronics and power. The development of a high-energy-density anode is essential for the practical application of B<sup>3+</sup> batteries as an alternative to Li-ion batteries. Herein, we have investigated the performance of B<sup>3+</sup> on monolayer (MG), bilayer (BG), trilayer (TG), and tetralayer (TTG) graphene sheets using first-principles calculations. The findings reveal significant stabilization of the HOMO and the LUMO frontier orbitals of the graphene sheets upon adsorption of B<sup>3+</sup> by shifting the energies from −5.085 and −2.242 eV in MG to −20.08 and −19.84 eV in 2B<sup>3+</sup>@TTG. Similarly, increasing the layers to tetralayer graphitic carbon B<sup>3+</sup>@TTG_asym and B<sup>3+</sup>@TTG_sym produced the most favorable and deeper van der Waals interactions. The cell voltages obtained were considerably enhanced, and B<sup>3+</sup>/B@TTG showed the highest cell voltage of 16.5 V. Our results suggest a novel avenue to engineer graphene anode performance by increasing the number of graphene layers. |
| first_indexed | 2024-03-09T13:13:39Z |
| format | Article |
| id | doaj.art-eaae388909e0450ca50e101bf9ef7b53 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T13:13:39Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-eaae388909e0450ca50e101bf9ef7b532023-11-30T21:39:26ZengMDPI AGNanomaterials2079-49912022-04-01128128010.3390/nano12081280A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion BatteryMustapha Umar0Chidera C. Nnadiekwe1Muhammad Haroon2Ismail Abdulazeez3Khalid Alhooshani4Abdulaziz A. Al-Saadi5Qing Peng6Chemistry Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaChemistry Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaChemistry Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaInterdisciplinary Research Center for Membranes and Water Security, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaChemistry Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaChemistry Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaInterdisciplinary Research Center for Hydrogen and Energy Storage, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaAdvanced battery materials are urgently desirable to meet the rapidly growing demand for portable electronics and power. The development of a high-energy-density anode is essential for the practical application of B<sup>3+</sup> batteries as an alternative to Li-ion batteries. Herein, we have investigated the performance of B<sup>3+</sup> on monolayer (MG), bilayer (BG), trilayer (TG), and tetralayer (TTG) graphene sheets using first-principles calculations. The findings reveal significant stabilization of the HOMO and the LUMO frontier orbitals of the graphene sheets upon adsorption of B<sup>3+</sup> by shifting the energies from −5.085 and −2.242 eV in MG to −20.08 and −19.84 eV in 2B<sup>3+</sup>@TTG. Similarly, increasing the layers to tetralayer graphitic carbon B<sup>3+</sup>@TTG_asym and B<sup>3+</sup>@TTG_sym produced the most favorable and deeper van der Waals interactions. The cell voltages obtained were considerably enhanced, and B<sup>3+</sup>/B@TTG showed the highest cell voltage of 16.5 V. Our results suggest a novel avenue to engineer graphene anode performance by increasing the number of graphene layers.https://www.mdpi.com/2079-4991/12/8/1280DFTgraphene layersboron-ion batteryadsorptionreduced density gradient |
| spellingShingle | Mustapha Umar Chidera C. Nnadiekwe Muhammad Haroon Ismail Abdulazeez Khalid Alhooshani Abdulaziz A. Al-Saadi Qing Peng A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery Nanomaterials DFT graphene layers boron-ion battery adsorption reduced density gradient |
| title | A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery |
| title_full | A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery |
| title_fullStr | A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery |
| title_full_unstemmed | A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery |
| title_short | A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery |
| title_sort | first principles study on the multilayer graphene nanosheets anode performance for boron ion battery |
| topic | DFT graphene layers boron-ion battery adsorption reduced density gradient |
| url | https://www.mdpi.com/2079-4991/12/8/1280 |
| work_keys_str_mv | AT mustaphaumar afirstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT chideracnnadiekwe afirstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT muhammadharoon afirstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT ismailabdulazeez afirstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT khalidalhooshani afirstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT abdulazizaalsaadi afirstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT qingpeng afirstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT mustaphaumar firstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT chideracnnadiekwe firstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT muhammadharoon firstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT ismailabdulazeez firstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT khalidalhooshani firstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT abdulazizaalsaadi firstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery AT qingpeng firstprinciplesstudyonthemultilayergraphenenanosheetsanodeperformanceforboronionbattery |