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- W2355260085 abstract "The reaction mechanism of formic acid decomposition in supercritical water was investigated theoretically at the B3LYP/6-311+g(3df,2p) level.The results show that there are several reaction channels in the decomposition of formic acid,and the channels,RIM1TS4IM4TS5P1 and RIM3TS14P2,are the main reaction channels,corresponding to decarboxylation and dehydration reactions,respectively.H2O takes part in the formic acid decomposition reaction as a catalyst,which lowers the energy barrier heights of both decarboxylation and dehydration reactions and accelerates the decomposition of formic acid.The rate constants of decarboxylation(k1) and dehydration(k2) were obtained using the transition state theory(TST) at the pressure of 250 MPa and in the temperature range of 700-1500 K: k1=4.68×1010exp(-22 231.46/T) s-1 and k2=5.34×1010exp(-24 587.05/T) s-1." @default.
- W2355260085 created "2016-06-24" @default.
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- W2355260085 date "2009-01-01" @default.
- W2355260085 modified "2023-09-27" @default.
- W2355260085 title "Study on Formic Acid Decomposition in Supercritical Water with Density Functional Theory" @default.
- W2355260085 hasPublicationYear "2009" @default.
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