Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 232, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2023.112687
Keywords
beta-zeolite; DFT; Intrinsic acidity; Topological sites
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This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
Since Bronsted acidity is a crucial aspect for the applications of zeolitic materials in heterogeneous catalysis, great effort was devolved to characterize the number, strength and location of the potentially active acidic sites. Quantum chemical calculations can turn out essential in estimating the intrinsic acidity by computing deprotonation energy (DPE) values, although each method comes with its own difficulties. In this context, three approaches within density functional theory were employed to study the intrinsic acidity of 30 topologically distinct Bronsted sites in the beta-zeolite framework. Advantages and disadvantages of the three methods were outlined and the acidity order between the sites was assessed, being the DPE range 59 kJ mol(-1) wide, with the proposed best approach. By dividing the range into three portions, the sites were classified as having high, medium and low acidity. Hydrogen bonds formation was found to be a contributing factor in determining a low Bronsted acidity.
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