Abstract
Acid HClO4, H2SO4, HNO3, HCOOH and HCl catalyzed decomposition mechanisms of HCHO and HCOOH are investigated at the CCSD(T)//M06-2X/6-311+G(3df,2p) level, respectively. The results indicated that dehydration path is main channel in the presence of a single acid molecule during HCOOH decomposition. HClO4 catalyzed dehydration of the HCOOH proceeding via asynchronous concerted double hydrogen mechanism is the most possible path. For the decomposition of HCHO with or without acids, high barrier heights are obtained, implying these reactions are unfavorable. The enthalpies of formation (ΔfHo), entropy (So298.15 K) and heat capacity (Cp) for all stable species in present reactions are calculated. Our predicted values agree well with the literature data.
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