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. https://doi.org/10.17035/d.2016.0010313665



Hawliau Mynediad: Creative Commons Attribution 4.0 International

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

DOI URL: http://doi.org/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 2024-15-02 am 16:32