Teitl: Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001}

Dyfyniad
Roldan A, de Leeuw NH (2017). Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001}. Cardiff University. http://doi.org/10.17035/d.2016.0010313665


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2017
Fformat y data: .txt, .xlsl
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai nag 1 gigabeit
DOI: 10.17035/d.2016.0010313665

Disgrifiad

We have studied the adsorption of water molecules of up to one monolayer on the Fe3S4{001} surface.

The dataset contains information not already exposed in the main paper which brought us to the paper conclusions, e.g. adsorption geometries (inter- and intra-molecular distances and angles), energies and charge transfers as well as dipole moments upon water adsorption. We have developed also a microkinetic model to explore the molecules arrangement under macroscopic conditions of temperature and concentration. the extensive information obtained as output is also included in this dataset.

Research results based upon these data are published at http:/doi.org/10.1039/c6cp07371a


Allweddeiriau

Iron sulfide, Solid-water interface, Surface science

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-05-07 am 13:35