Understanding the mechanocatalytic conversion of biomass: One‐step reaction mechanism by mechanical force

On the way to establish biomass as a renewable and environment‐friendly source to cover the ever‐increasing global demand on energy and chemicals, one great challenge is the efficient depolymerization of cellulose. Using ball‐milling experiments, enhanced conversion rates have been discovered, thus opening a mechanocatalytic approach. However, an understanding of the impact of mechanical forces on acid‐catalyzed cleavage of glycosidic bonds at the molecular level is still missing. Here, we contribute such fundamental insights based on atomistic modeling. We discovered that mechanically stressing the macromolecular backbone radically changes the depolymerisation pathway from a complex high‐barrier reaction upon thermal activation to a low‐energy single‐step mechanocatalytic process. Together with revealing a regio‐selective increase of basicity by mechanical force, our results provide molecular‐level explanation of the experimental findings and, therefore, might guide rational ways to improve such mechanocatalytic processes.

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