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Mechanistic study of the hydrazine decomposition on Ir(111) - data

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posted on 2024-09-18, 10:43 authored by Xiuyuan LuXiuyuan Lu, Samantha FrancisSamantha Francis, Davide MottaDavide Motta, N Dimitratos, A Roldan

The dataset contains the information regarding absolute energies (including exchange–correlation energy, and reaction energy) of all the structures as obtained from the VASP software package according to the set parameters described in the computational model section in the published paper. The data set contains also values derived from these absolute energies which led to the publication conclusions.

Research results based upon these data are published at http://doi.org/10.1039/c9cp06525c


Funding

Computational Modelling of the Formation and Stability of Supported Particles of Catalytic Importance

Engineering and Physical Sciences Research Council

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Computational methods for particles decorated material design of prime catalytic interest (2016-02-01 - 2017-01-31); Roldan Martinez, Alberto. Funder: Royal Society:RG150190

History

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Language(s) in dataset

  • English-Great Britain (EN-GB)

Data-collection start date

2019-11-01

Data-collection end date

2020-11-01

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    School of Chemistry

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