SnO2 -polypyrrole scaffolds as high capacity anodes for rechargeable lithium-ion batteries: A cooperative density functional theory and experimental investigation

Abstract

Recently, porous architectures have received enormous attraction in the field of electrochemical energy storage and conversion devices, especially next-generation metal-ion batteries. In this regard, SnO2-Polypyrrole nanocomposite is synthesized by hydrothermal method and the porous scaffolds are fabricated by freeze-drying method. Structural analyses confirm the nanocomposite formation. Scanning electron microscope image shows spherical shape morphology for SnO2-Polypyrrole nanocomposite and porous structure for scaffolds. The Brunauer-Emmett-Teller measurement result validates the presence of micro and mesoporous on SnO2-PPy scaffold with a surface area of 6 m3g-1. The scaffold anode delivers the initial and first discharge capacity of 2201 mAh g−1 and 1304 mAh g−1 at 100 mA g−1 respectively. First principle density functional theory simulation is performed to calculate the Li adsorption on SnO2-Polypyrrole and pristine SnO2. The result reveals, a layer of lithium-ions being chemisorbed to the highly porous SnO2-Polypyrrole and responsible for high capacity. The porous architecture of SnO2-Polypyrrole, with high discharge capacity, turns out to be best possible anode material for lithium-ion battery.