Building on the experiment-driven doctoral work, this project adds a first-principles (DFT) computational pillar to investigate the molecular-scale mechanisms governing the decomposition and liquefaction of refractory carbon waste. The combined experiment + theory approach clarifies elementary reaction pathways, identifies catalytically active sites, and predicts how feedstock composition and process conditions control yield, selectivity, and downstream carbon-material properties. Cross-disciplinary collaboration with computational-chemistry and reaction-engineering groups within Kyushu University provides the human-sciences perspective that K²-SPRING emphasizes, with the goal of constructing a new carbon-circulation paradigm for Japan.

Building on the experiment-driven doctoral work, this project adds a first-principles (DFT) computational pillar to investigate the molecular-scale mechanisms governing the decomposition and liquefaction of refractory carbon waste. The combined experiment + theory approach clarifies elementary reaction pathways, identifies catalytically active sites, and predicts how feedstock composition and process conditions control yield, selectivity, and downstream carbon-material properties. Cross-disciplinary collaboration with computational-chemistry and reaction-engineering groups within Kyushu University provides the human-sciences perspective that K²-SPRING emphasizes, with the goal of constructing a new carbon-circulation paradigm for Japan.