Optimised Structures.zip (143.04 kB)

Datasets: Enhanced promotion of Ru-based ammonia catalysts by in situ dosing of Cs

dataset

posted on 2022-07-13, 07:07 authored by Vahid Shadravan, Ib ChorkendorffIb Chorkendorff, Ang CaoAng Cao, Jens Kehlet NørskovJens Kehlet Nørskov, Jakob KibsgaardJakob Kibsgaard, Zhenbin Wang, Christian Danvad DamsgaardChristian Danvad Damsgaard, Vanessa Jane Bukas

Optimised structures for adsorbates that has been used and studied in the paper entitled: "Enhanced promotion of Ru-based ammonia catalysts by in situ dosing of Cs"

These structures have been used for the theoretical studies and the DFT calculations in the mentioned paper.

Funding

Villum Fonden V-SUSTAIN (grant No 9455)

History

ORCID for corresponding depositor

https://orcid.org/0000-0002-7392-4998

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Keywords

Ammonia Ruthenium Cesium Catalysis and Mechanisms of Reactions Catalytic Process Engineering

Licence

CC BY 4.0