Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow
oleh: Hassan A. Aljama, Martin Head-Gordon, Alexis T. Bell
| Format: | Article |
|---|---|
| Diterbitkan: | Nature Portfolio 2022-05-01 |
Deskripsi
The identification of active sites in cation exchanged-zeolites is computationally highly demanding. Here the authors employ a DFT-based computational framework to identify the energetically most favorable adsorption sites in any zeolite using a systematic high-throughput approach.