Insights into the design of carbon electrodes coming from lignocellulosic components pyrolysis with potential application in energy storage devices: A combined in silico and experimental study

Electrode materials for energy storage devices based on carbon materials have shown to be a reliable choice in supercapacitors or Li-ion batteries. The development of novel carbon materials may improve the performance of such devices and the use of eco-friendly materials from biomass waste may provide a breakthrough in the area. In this study, we give theoretical insights into the in silico design of carbon materials based on lignocellulosic molecules present in the waste residues. We performed pyrolysis-simulated calculations at the ReaxFF level with the Adler's softwood lignin model as the precursor material. Different models were implemented by randomly combining massive lignocellulosic molecules. The simulated pyrolysis of the lignocellulosic components was performed starting with a heating step from room temperature to a temperature limit of 1280 K, followed by a stabilization period. The reaction was subjected to quenching, and finally to a period of thermal equilibrium. The formed char was characterized as nanoporous carbon according to its density, radial distribution function and pore size distributions. Comparison of these results with our available experimental data revealed reasonable agreement. This may aid in the design of carbon electrodes for energy storage devices and applications in which stable and predictable properties are desirable.