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ZnO and TiO 2 clusters as catalyst in the addition and abstraction reaction of acrylic acid with the OH radical
Author(s) -
Aazaad Basheer,
Lakshmipathi Senthilkumar
Publication year - 2020
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.21324
Subject(s) - chemistry , dimer , acrylic acid , catalysis , tetramer , oxide , cluster (spacecraft) , activation energy , monomer , reaction rate constant , photochemistry , inorganic chemistry , kinetics , organic chemistry , polymer , physics , quantum mechanics , computer science , programming language , enzyme
The present work displays the theoretical analysis on the role of metal oxide clusters as an effective catalyst in the reaction between acrylic acid and OH radical, which has an energy barrier of 12.4 kcal/mol. The formation of metal oxide cluster such as ZnO and TiO 2 with varying size from monomer to hexamer is analyzed using cohesive energy, which increases with cluster size. Adsorption of acrylic acid on clusters reveals that dimer ZnO and tetramer TiO 2 are good adsorbed entities. The dimer ZnO and tetramer TiO 2 clusters have reduced the barrier height. However, from the thermodynamical analysis of H‐abstraction and OH addition reaction, the dimer ZnO cluster is found to be a good catalyst than a tetramer TiO 2 cluster. The favorable H abstraction and OH addition reactions are feasible at the active methylene group (–CH). OH addition reactions dominate over the H abstraction reaction. Further, the presence of metal oxide clusters enhances the rate of the reaction between acrylic acid and OH radical. The kinetics of the favorable reaction with a dimer ZnO cluster has a rate constant of 7.80 × 10 −11 cm 3 molecule −1 s −1 , which is higher than the literature report (1.75 × 10 −11 cm 3 molecule −1 s −1 ). Overall, ZnO and TiO 2 metal oxide clusters can be effectively utilized as catalyst.