Lithium-ion batteries (LIBs) have displayed superior performance compared to other types of rechargeable batteries. However, the depleting lithium mineral reserve might be the most discouraging setback for the LIBs technological advancements. Alternative materials are thus desirable to salvage these limitations. Herein, we have investigated using first-principles DFT simulations the role of polypyrrole, PP functionalization in improving the anodic performance of boron nitride nanosheet, BNNS-based lithium-ion batteries and extended the same to sodium, beryllium, and magnesium ion batteries. The HOMO-LUMO energy states were stabilized by the PP functional unit, resulting in a significantly reduced energy gap of the BNNS by 45%, improved electronic properties, and cell reaction kinetics. The cell voltage, ΔEcell was predicted to improve upon functionalization with PP, especially for Li-ion (from 1.55 to 2.06 V) and Na-ion (from 1.03 to 1.37 V), the trend of which revealed the influence of the size and the charge on the metal ions in promoting the energy efficiency of the batteries. The present study provides an insight into the role of conducting polymers in improving the energy efficiency of metal-ion batteries and could pave the way for the effective design of highly efficient energy storage 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+/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.
In
this study, we report the facile surface modification of reverse
osmosis (RO) membranes for improved filtration as well as bacterial
resistance properties. Thin films of two silanes, 3-aminopropyltriethoxysilane
(3-APS) and 6-aminohexylaminotriethoxysilane (6-AHAS), were dip-coated
on commercial RO membranes, and their nitrogen atoms subsequently
quaternized. Analyses of the modified membranes via scanning electron
microscopy, Fourier transform infrared, and X-ray photoelectron spectroscopy
confirmed the “peak and valley” morphology of the original
membrane, silane deposition, and N quaternization, respectively. The
original membrane showed a water contact angle of ∼90–100°
that was significantly decreased after silane coating: 63° for
3-APS and ∼52° for 6-AHAS. Filtration experiments with
a high-salinity feed revealed significant improvements in the permeate
flux (∼25–40%) and salt rejection (∼10–15%)
after the surface modification. Bacterial adhesion studies with two
different species, Bacillus subtilis and Pseudomonas aeruginosa, showed significantly reduced cell
attachment on the modified membranes. In addition, the coated and
quaternized membranes significantly restricted the biological activity
and colony formation of both strains with a bacteriostasis rate of
∼75%. The enhanced filtration and antifouling capabilities
of the modified membranes were attributed to the presence of polar
functionalities (R4N+).
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.