Teitl: Electronic and surface energies supporting the article "Hydrogen adsorption for Transition Metal Carbides: A DFT Study" by Silveri et al.

Dyfyniad
Silveri F, Quesne MG, Roldan A, et al. (2019). Electronic and surface energies supporting the article "Hydrogen adsorption for Transition Metal Carbides: A DFT Study" by Silveri et al.. Cardiff University. https://doi.org/10.17035/d.2018.0064126200

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2019

Fformat y data: .xslx

Meddalwedd ofynnol: Microsoft Office Excel

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit

Nifer y ffeiliau yn y set ddata: 1

DOI : 10.17035/d.2018.0064126200

DOI URL: http://doi.org/10.17035/d.2018.0064126200

Disgrifiad

The data describes the interaction between molecular hydrogen and the low-index surfaces of four transition metal carbides, specifically TiC, VC, ZrC and NbC.

The Excel file which constitutes the dataset reports the electronic energy of slab models of the aforementioned carbides as pristine and hydrogenated surfaces. The models are represent 2x2x3 supercells of the respective bulk materials but along the (001), (011) and (111) planes, the latter of which presenting both the carbon- and metal-terminated surface. Each of the 16 surfaces (4 carbides times 4 surfaces) is investigated after the interaction with 0, 2, 4, 8 and 16 hydrogen atoms. For each of these systems, the electronic energies of the individual slab models, the adsorption energies of the hydrogen per atom and the surface energies as a function of the chemical potential of H2 are reported.

For further information about the methodology and the conclusions obtained by analysing such data, please refer to the article mentioned in the title, available for everyone as Open Access though the journal Physical Chemistry Chemical Physics

Research results based upon these data are published at http://doi.org/10.1039/C8CP05975F