The study of acetic acid (CH3COOH) decomposition over Pd (111) surface is important for the reduction of nonselective products like CO and CO2 during the production of Vinyl Acetate, which is a valuable monomer used in the manufacture of Polyvinyl Acetate. Acetic acid is also a good model system to study decomposition of acids and oxygenates, which are common in biomass conversion. Understanding the reaction mechanism of acetic acid decomposition, at an atomic scale, will help us design more effective catalyst and catalyst system. Here we present Density Functional Theory calculations of the elementary steps involved in the decomposition of acetic acid on Pd (111). We investigated the reaction mechanism for decarboxylation and decarbonylation of acetic acid each which as several different reaction routes. The decarbonylation pathway can proceed by dehydroxylation of the acetic acid to acetyl (CH3CO), or dehydrogenation through O-H bond scission, followed by deoxygenation of the acetate (CH3COO) to Acetyl (CH3CO) and CH3−CO bond scission to produce CO and CH3. The decarboxylation pathway can proceed via dehydrogenation through initial O-H bond scission and then followed by CH3−CO2 bond cleavage to produce CH3 and CO2. The reaction and activation energies for all the different reaction steps are calculated and the most favorable reaction routes determine. This initial model will help us determine rate determining steps and critical reaction steps effecting the reaction rate and selectivity of the decomposition.

Density functional theory study of the decarboxylation and decarbonylation of acetic acid over Pd (111)

256th National Meeting (2018)

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