Experimental studies show that solvents influence the selectivity and rate of heterogeneous catalytic reactions. Fundamental understanding of how different polar molecules affects different bond cleavages will give us valuable insight into how solvents can be used to tune the rate and selectivity of oxygenates decomposition, enabling bottom-up design of effective catalyst and catalytic systems. Here we present a density functional theory (DFT) calculation of how co-adsorbed water and acetonitrile affects the C-OH and O-H bond cleavage of acetic acid intermediates during acetic acid decomposition over Pd (111). Our results suggest that co-adsorbed water favors O-H bond cleavage over C-OH bond cleavage. While co-adsorbed acetonitrile favors C-OH bond cleavage over O-H bond cleavage. These calculations give insights into how different polar molecules affect bond cleavage differently, which can lead to change in selectivity and reaction rate.

Effect of different polar molecules on C-OH and O-H bond cleavages using a combination of implicit and explicit solvation

ACS Spring Meeting 2021

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