Unveiling the potential of lignin-derived hard carbon as anode material for Li-and post-Li-ion batteries: A computational investigation

Abstract

Hard carbon is one of the most promising anode materials for post-Li-ion batteries; however, the relationship between precursor material and performance is still hardly understood. In this work, we present a theoretical investigation of hard carbon anode materials derived from lignin, one of the most prevalent biomass materials. Using density functional theory-based calculations, the formation of several lignin-derived hard carbon structures at different temperatures was investigated, yielding amorphous structures with different morphologies. We observe a significant impact of the preparation routine on the resulting hard carbon structure and the corresponding properties. The created materials show a robust morphology and an increased capacity (AMC n , n < 6) as compared to pristine graphite. While unsaturated carbon bonds may result in unfavorable insertion potentials, preparation routes that decrease the number of these bonds yield materials that show promising properties for anode applications in Li-, Na-, and K-ion batteries. +