Title: Simulation data from: The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study.

Citation
Willock D, Agarwal N, Thomas L, et al. (2020). Simulation data from: The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study.. Cardiff University. http://doi.org/10.17035/d.2020.0116559060


This data is not currently available because: Intent to publish project results
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2020
Data format: tar
Software Required: Any Linux platform with a tar archive facility. The structures are in POSCAR format and so a suitable viewer such as p4VASP will also be required.
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI: 10.17035/d.2020.0116559060

Description

Au and Pd nanoparticles are known to be active catalysts for the transformation of hydrogen and oxygen directly to hydrogen peroxide. This study considered the role of water in this aqueous chemistry and presented a series of calculations to show that protonation of adsorbed oxygen by water is a likely reaction pathway for the observed chemistry. The role of hydrogen is then to reduce the oxidised Au/Pd particles to the metal state to allow a catalytic cycle. The repositry contains the structures of optimised nanoparticles and the various steps in the proposed reaction mechanism.

Research results based upon these data are published at https://doi.org/10.1016/j.cattod.2020.09.001



Keywords

Catalysis, Computational Chemistry

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Last updated on 2020-30-09 at 13:58