The adsorption simulation of acetic acid, methanol, and triacetin has been carried out on the ZnO and V-doped ZnO (V-ZnO) through computational study. The DFT/B3LYP method was applied using the Def2-TZVP basis set. The results show that the acetic acid adsorption on the ZnO surface was the most favorable among the others. The insertion of V atom into the ZnO surface causes the adsorption energy more negative. The NBO charge analysis was carried out to analyze the interaction between adsorbate molecules and the adsorbate. It was found that the charge transfer between acetic acid and the ZnO or V-ZnO surface has the highest value indicating that acetic acid adsorption plays an important role in the esterification reaction. Graphical abstract: [Figure not available: see fulltext.]

Original languageEnglish
Pages (from-to)49-59
Number of pages11
JournalMonatshefte fur Chemie
Issue number1
Publication statusPublished - Jan 2022


  • Ab initio calculations
  • Adsorption
  • Computational chemistry
  • Density functional theory
  • Esterification


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