Decomposition of 15 aromatic compounds in supercritical water oxidation.

摘要: Abstract Supercritical water oxidation (SCWO) of 15 aromatic compounds, including bisphenol A (BPA), nonylphenol (NP) and octylphenol (OP), was investigated under temperature reaction time ranged 350–550 °C 0.5–6 min, respectively, with 300% excess oxygen, resulted in the degradation rate constants total organic carbon (kTOC) were 0.130–0.392 min−1. To further explore relationship between TOC removal molecular characteristics, density functional theory (DFT) method had been used to calculate quantum descriptors compounds. The result correlation analysis showed that most positive partial charge on H atom, namely q(H)x, played a significant role removal, which implied more q(H)x value was, easier atom could lose, higher kTOC constant. Different substituent groups phenyl ring lead different efficiencies. It presented F(0) easily be attacked by radicals, as result, followed order benzenesulfonic acid (BSA) > phenol > methylbenzene (MB) > 3-phenylpropionic (3-PPA), well BPA