Going Beyond Silver in Ethylene Epoxidation with First-Principles Catalyst Screening,Angewandte Chemie International Edition

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Going Beyond Silver in Ethylene Epoxidation with First-Principles Catalyst Screening
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2023-05-25 , DOI: 10.1002/anie.202305804
Matej Huš _{1,

2,

3,

4,

5} , Miha Grilc _{2,

3} , Janvit Teržan ₂ , Sašo Gyergyek ₆ , Blaž Likozar _{2,

7} , Anders Hellman ₁

Affiliation

Using computational screening of the periodic table for ethylene epoxidation catalysts, Ag/CuPb, Ag/CuCd, and Ag/CuTl were identified as superior catalysts. The inclusion of surface oxidation, side reactions and epoxide decomposition is shown to be paramount to avoid erroneous predictions. The predicted catalysts were synthesised, characterised and tested, confirming the predictions.

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