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Article

A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery

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Chemistry Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
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Interdisciplinary Research Center for Membranes and Water Security, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
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Interdisciplinary Research Center for Refining and Advanced Chemicals, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
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Interdisciplinary Research Center for Hydrogen and Energy Storage, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
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Physics Department, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
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KACARE Energy Research and Innovation Center at Dhahran, Dhahran 31261, Saudi Arabia
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Authors to whom correspondence should be addressed.
Academic Editors: Jin-Hae Chang and Marcelo Antunes
Nanomaterials 2022, 12(8), 1280; https://doi.org/10.3390/nano12081280
Received: 9 March 2022 / Revised: 5 April 2022 / Accepted: 6 April 2022 / Published: 9 April 2022
(This article belongs to the Topic Application of Graphene-Based Materials)
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 B3+ batteries as an alternative to Li-ion batteries. Herein, we have investigated the performance of B3+ 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 B3+ by shifting the energies from −5.085 and −2.242 eV in MG to −20.08 and −19.84 eV in 2B3+@TTG. Similarly, increasing the layers to tetralayer graphitic carbon B3+@TTG_asym and B3+@TTG_sym produced the most favorable and deeper van der Waals interactions. The cell voltages obtained were considerably enhanced, and B3+/[email protected] 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. View Full-Text
Keywords: DFT; graphene layers; boron-ion battery; adsorption; reduced density gradient DFT; graphene layers; boron-ion battery; adsorption; reduced density gradient
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MDPI and ACS Style

Umar, M.; Nnadiekwe, C.C.; Haroon, M.; Abdulazeez, I.; Alhooshani, K.; Al-Saadi, A.A.; Peng, Q. A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery. Nanomaterials 2022, 12, 1280. https://doi.org/10.3390/nano12081280

AMA Style

Umar M, Nnadiekwe CC, Haroon M, Abdulazeez I, Alhooshani K, Al-Saadi AA, Peng Q. A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery. Nanomaterials. 2022; 12(8):1280. https://doi.org/10.3390/nano12081280

Chicago/Turabian Style

Umar, Mustapha, Chidera C. Nnadiekwe, Muhammad Haroon, Ismail Abdulazeez, Khalid Alhooshani, Abdulaziz A. Al-Saadi, and Qing Peng. 2022. "A First-Principles Study on the Multilayer Graphene Nanosheets Anode Performance for Boron-Ion Battery" Nanomaterials 12, no. 8: 1280. https://doi.org/10.3390/nano12081280

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