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DFT calculations on selectivity enhancement by Br addition on Pd catalysts in the direct synthesis of hydrogen peroxide

Authors
Lee, Min WooJo, Deok YeonHan, Geun-HoLee, Kwan-Young
Issue Date
1-8월-2022
Publisher
ELSEVIER
Keywords
Hydrogen peroxide; Density functional theory; Palladium; Halide addition; Surface modification
Citation
CATALYSIS TODAY, v.397, pp.232 - 239
Indexed
SCIE
SCOPUS
Journal Title
CATALYSIS TODAY
Volume
397
Start Page
232
End Page
239
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/142882
DOI
10.1016/j.cattod.2021.09.030
ISSN
0920-5861
Abstract
Although the direct synthesis of hydrogen peroxide (DSHP) is a potential alternative to the current anthraquinone auto-oxidation process, the low H2O2 selectivity of the former presents a major challenge. Previous studies have reported that the addition of halides improves the H2O2 selectivity of Pd-based catalysts. In this study, the H2O2 selectivity of Pd/SiO2 and PdBrx/SiO2 catalysts was observed to increase with the Br content. Furthermore, density functional theory (DFT) calculations on clean and Br-adsorbed Pd (1 1 1), (1 0 0), and (2 1 1) surfaces confirmed that the activation energies of the side reactions on the Pd (1 1 1) surface increased slightly after Br adsorption, whereas those of the main reactions were less affected. The repulsion between Br and O on the Pd (1 0 0) surface increased the O2 dissociation barrier by changing reaction configurations. Considering that the Pd (1 0 0) surface adsorbed O2 more strongly than did the Pd (1 1 1) surface, inhibiting O2 dissociation on the Pd (1 0 0) surface improved the H2O2 selectivity of PdBrx/SiO2 catalysts. On the Pd (2 1 1) surface, Br blocked an edge site and induced the reactions on the Pd (1 1 1) surface. In conclusion, DFT calculation confirmed that the repulsion and site blocking by adsorbed Br improved the H2O2 selectivity of PdBrx/SiO2 catalysts.
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공과대학 (화공생명공학과)
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