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

Dyfyniad
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


Nid yw'r data hwn ar gael ar hyn o bryd oherwydd: Bwriad i gyhoeddi canlyniadau prosiect
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2020
Fformat y data: tar
Meddalwedd ofynnol: 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.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 1
DOI: 10.17035/d.2020.0116559060

Disgrifiad

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



Allweddeiriau

Catalysis, Computational Chemistry

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-30-09 am 13:58