2016/09/04 by B Mortazavi, Bohayra Mortazavi, Arezoo Dianat +7 · 289 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #Analytical Chemistry (journal) #Anode #Atom (system on chip) #Atomic physics #Binding energy #Boron #Boron and Carbon Nanomaterials Research #Borophene #Chemistry #Computational chemistry #Density functional theory #Graphene research and applications #Inorganic chemistry #Ion #Materials science #Physical chemistry #Physics #Substrate (aquarium) #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.jpowsour.2016.08.109
published in Journal of Power Sources 329, 456-461 (Elsevier BV)
openalex publication_date 2016/09/04 · arxiv created 2017/03/17 · arxiv updated 2017/04/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg, Na or Li atoms with single-layer and free-standing borophene. We first identified the most stable binding sites and their corresponding binding energies as well and then we gradually increased the ions concentration. Our calculations predict strong binding energies of around 4.03 eV, 2.09 eV, 2.92 eV and 3.28 eV between the borophene substrate and Ca, Mg, Na or Li ions, respectively. We found that the binding energy generally decreases by increasing the ions content. Using the Bader charge analysis, we evaluate the charge transfer between the adatoms and the borophene sheet. Our investigation proposes the borophene as a 2D material with a remarkably high capacity of around 800 mAh/g, 1960 mAh/g, 1380 mAh/g and 1720 mAh/g for Ca, Mg, Na or Li ions storage, respectively. This study can be useful for the possible application of borophene for the rechargeable ion batteries.