Title: CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: a Density Functional Theory Study

Citation
Cadi-Essadek A, Roldan A, Aparicio-Anglès X, et al. (2018). CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: a Density Functional Theory Study. Cardiff University. http://doi.org/10.17035/d.2018.0055070812


Access Rights: Data can be made freely available subject to attribution
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: 2018
Data format: .xlsx, .txt
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2018.0055070812

Description
To recycle CO2 into sustainable fuel and chemicals, co-electrolysis of CO2 and H2O can be achieved in solid oxide electrolysis cells, where the molecules are supplied to the Ni/YSZ electrode (YSZ = yttria-stabilized zirconia). We have investigated the interaction of a CO2 molecule with the clean YSZ(111) surface and with Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces, using spin polarized density functional theory (DFT) and long-range dispersion correction. In this work, we show that, although the electronic structure of the clusters depends on the cluster size, the interaction strength of CO2 with the interface is independent of the size of the supported nickel particle. Finally, we have considered the reverse water gas shift reaction and determined the hydrocarboxylic intermediate in the reaction mechanism over Ni5/YSZ(111).


The data described here are:

1- The calculated energies and geometries of the CO2 molecule adsorbed on YSZ(111) and Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces.

2- The calculated elongations and angles of the CO2 molecule adsorbed on YSZ(111) and Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces.

3- The IR spectra of the CO2 molecule adsorbed on YSZ(111) and Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces.

4- The Density of States of the CO2 molecule adsorbed on YSZ(111) and Nin/YSZ(111) (n =1, 4-7, 10, 20) interfaces.

5- The energy profile of the reverse water gas shift reaction

Research results based upon these data are published at http://doi.org/10.1021/acs.jpcc.8b03488



Keywords

Density functional theory, Surface science

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Last updated on 2018-15-11 at 11:35