Surface-catalyzed hydrolysis by pyrogenic carbonaceous matter and model polymers: An experimental and computational study on functional group and pore characteristics

We employed a polymer network to understand what properties of pyrogenic carbonaceous matter (PCM; e.g., activated carbon) confer its reactivity, which we hereinafter referred as PCM-like polymers (PLP). This approach allows us delineate the role functional groups and micropore characteristics using 2,4,6-trinitrotoluene (TNT) model contaminant. Six PLP were synthesized via cross-coupling chemistry with specific functionality (-OH, -NH2, -N(CH3)2, or -N(CH3)3+) pore (mesopore, micropore). Results suggest that PCM catalyzed reaction by: (1) serving weak base -NH2) attack TNT, (2) accumulating OH- near surfaces (-N(CH3)3+). Additionally, TNT hydrolysis rates, pH co-ion effects, products monitored. Microporous accelerated decay compared mesoporous counterpart, further supported by molecular dynamics modeling results. also demonstrated quaternary ammonium-modified carbon enhanced hydrolysis. These findings have broad implications for pollutant abatement catalyst design.