HIGHLIGHTS
- who: Hassan A. Aljama from the University of have published the paper: Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow, in the Journal: NATURE COMMUNICATIONS NATURE COMMUNICATIONS of 22/02/2022
- what: With this trend in mind, the objective of this work is to present and apply a DFT-based computational framework to identify the energetically most favorable adsorption sites (cation or proton) in any zeolite using a systematic high-throughput approach. The authors focused in this work on pairs in the NNN (where . . .
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